<?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">2021-12-17T11:08:07.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
               </crystal>
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                        y3="7.91732263"
                        yFract="0.99792471"
                        z3="0.11390087"
                        zFract="0.00392744"/>
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                        id="a2"
                        x3="5.66817155"
                        xFract="0.33333333"
                        y3="3.63631926"
                        yFract="0.45833333"
                        z3="9.60943123"
                        zFract="0.33134483"/>
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                        id="a3"
                        x3="4.04869395"
                        xFract="0.33333333"
                        y3="1.65287238"
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                        z3="9.60943123"
                        zFract="0.33134483"/>
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                        z3="10.34861813"
                        zFract="0.35683289"/>
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                        xFract="0.66666667"
                        y3="1.32229795"
                        yFract="0.16666667"
                        z3="10.34861813"
                        zFract="0.35683289"/>
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                        id="a6"
                        x3="10.52391326"
                        xFract="0.99909507"
                        y3="2.98084878"
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                        z3="11.09606896"
                        zFract="0.3826059"/>
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                        id="a7"
                        x3="8.90443566"
                        xFract="0.99909507"
                        y3="0.99740189"
                        yFract="0.12571573"
                        z3="11.09606896"
                        zFract="0.3826059"/>
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                        id="a8"
                        x3="4.85466121"
                        xFract="0.33230815"
                        y3="2.6501436"
                        yFract="0.33403259"
                        z3="11.82387315"
                        zFract="0.40770147"/>
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                        id="a9"
                        x3="3.23518361"
                        xFract="0.33230815"
                        y3="0.66669672"
                        yFract="0.08403259"
                        z3="11.82387315"
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                        id="a10"
                        x3="7.28246726"
                        xFract="0.66534816"
                        y3="2.32075075"
                        yFract="0.29251486"
                        z3="12.56428072"
                        zFract="0.43323162"/>
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                        id="a11"
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                        xFract="0.0000"
                        y3="1.98344688"
                        yFract="0.2500"
                        z3="8.87024403"
                        zFract="0.30585676"/>
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                        id="a12"
                        x3="5.66298966"
                        xFract="0.66534816"
                        y3="0.33730387"
                        yFract="0.04251486"
                        z3="12.56428072"
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                        id="a13"
                        x3="0.00113775"
                        xFract="0.00013374"
                        y3="0.00006712"
                        yFract="0.00000846"
                        z3="13.31568355"
                        zFract="0.4591409"/>
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                        id="a14"
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                        y3="1.65533074"
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                        z3="14.04274066"
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                        z3="14.04274066"
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                        id="a16"
                        x3="6.50278964"
                        xFract="0.67191091"
                        y3="1.30076025"
                        yFract="0.16395199"
                        z3="14.76391544"
                        zFract="0.50907769"/>
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                        id="a17"
                        x3="8.12226724"
                        xFract="0.67191091"
                        y3="3.28420714"
                        yFract="0.41395199"
                        z3="14.76391544"
                        zFract="0.50907769"/>
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                        id="a18"
                        x3="0.82674021"
                        xFract="0.00353256"
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                        yFract="0.12320882"
                        z3="15.58057932"
                        zFract="0.53723725"/>
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                        id="a19"
                        x3="2.4462178"
                        xFract="0.00353256"
                        y3="2.96095948"
                        yFract="0.37320882"
                        z3="15.58057932"
                        zFract="0.53723725"/>
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                        id="a20"
                        x3="3.24086403"
                        xFract="0.33370055"
                        y3="0.65984502"
                        yFract="0.08316898"
                        z3="16.24644572"
                        zFract="0.56019713"/>
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                        id="a21"
                        x3="4.86034163"
                        xFract="0.33370055"
                        y3="2.6432919"
                        yFract="0.33316898"
                        z3="16.24644572"
                        zFract="0.56019713"/>
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                        id="a22"
                        x3="1.62061535"
                        xFract="0.00013374"
                        y3="1.983514"
                        yFract="0.25000846"
                        z3="13.31568355"
                        zFract="0.4591409"/>
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                        id="a23"
                        x3="0.0000"
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.87024403"
                        zFract="0.30585676"/>
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                        id="a24"
                        x3="7.28764925"
                        xFract="0.66666667"
                        y3="2.31402139"
                        yFract="0.29166667"
                        z3="8.13105713"
                        zFract="0.2803687"/>
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                        id="a25"
                        x3="5.66817165"
                        xFract="0.66666667"
                        y3="0.33057451"
                        yFract="0.04166667"
                        z3="8.13105713"
                        zFract="0.2803687"/>
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                        id="a26"
                        x3="1.64199051"
                        xFract="0.0044405"
                        y3="1.96698197"
                        yFract="0.24792471"
                        z3="0.11390087"
                        zFract="0.00392744"/>
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                        id="a27"
                        x3="5.66668369"
                        xFract="0.33280912"
                        y3="3.63969572"
                        yFract="0.45875891"
                        z3="0.75508745"
                        zFract="0.02603633"/>
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                        id="a28"
                        x3="4.04720615"
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                        y3="1.65624892"
                        yFract="0.20875892"
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                        y3="1.3384129"
                        yFract="0.16869785"
                        z3="1.42056436"
                        zFract="0.04898278"/>
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                        id="a31"
                        x3="10.50262626"
                        xFract="0.99482559"
                        y3="2.99711907"
                        yFract="0.37776649"
                        z3="2.23772242"
                        zFract="0.07715938"/>
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                        id="a32"
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                        id="a33"
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                        xFract="0.33408943"
                        y3="2.64154306"
                        yFract="0.33294855"
                        z3="2.95858689"
                        zFract="0.10201566"/>
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                        id="a34"
                        x3="3.24258501"
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                        yFract="0.08294855"
                        z3="2.95858689"
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                        xFract="0.66660255"
                        y3="2.31405519"
                        yFract="0.29167093"
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                        id="a36"
                        x3="5.66768004"
                        xFract="0.66660255"
                        y3="0.33060831"
                        yFract="0.04167093"
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                        zFract="0.12708936"/>
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                        id="a37"
                        x3="1.62472315"
                        xFract="0.00132984"
                        y3="1.97668301"
                        yFract="0.24914746"
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                        y3="7.92702366"
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                        id="a39"
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                  <bond atomRefs2="a92 a94" order="S"/>
                  <bond atomRefs2="a93 a94" order="S"/>
                  <bond atomRefs2="a95 a96" order="S"/>
               </bondArray>
               <formula concise="Cu96">
                  <atomArray count="96" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">6100.416000000004</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                  <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;s13;s14s18;s14s18s19;s14s15s16s19s20;s9s13s14s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s29s30s31;s27s28s30;s28s33;s29s30s32s33;s30s33s34s35;s34;;s33s34s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s26s27s28;;s2s4s50;s50;s4s6s50s51s52;s52;s6s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s6s10s17s53s56s57s58;s8s14s15s19s22;s15s17s56s57s60;s56s58s62;s17s58s60s62s63;s58s63s64;s15s19s21s61;s62s66;s15s17s21s48s62s66s67;s62s63s64s67s68;s15s57s61s62s66s67;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s77;s31s77s78s79;s38s75s76s78;s27s29s33s35s40s76s81;s77s78s80s81;s29s31s35s42s78s81s82s83;s38s40s82;s33s37s39s40s44s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/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">1056.0000</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">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE|Cu|05Jan2001</array>
                  <array dictRef="cc:atomType" size="1">Cu</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">63.546</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="1">11.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">96</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">5 4 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 0.0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
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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">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.50042"
                           xFract="0.00444036"
                           y3="7.91732"
                           yFract="0.99792438"
                           z3="0.1139"
                           zFract="0.00392741"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.52391"
                           xFract="0.99909454"
                           y3="2.98085"
                           yFract="0.37571588"
                           z3="11.09607"
                           zFract="0.38260594"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.90444"
                           xFract="0.9990958"
                           y3="0.9974"
                           yFract="0.12571549"
                           z3="11.09607"
                           zFract="0.38260594"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.85466"
                           xFract="0.33230836"
                           y3="2.65014"
                           yFract="0.33403214"
                           z3="11.82387"
                           zFract="0.40770136"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23518"
                           xFract="0.33230737"
                           y3="0.6667"
                           yFract="0.084033"
                           z3="11.82387"
                           zFract="0.40770136"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.28247"
                           xFract="0.66534857"
                           y3="2.32075"
                           yFract="0.29251477"
                           z3="12.56428"
                           zFract="0.4332316"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.66299"
                           xFract="0.66534859"
                           y3="0.3373"
                           yFract="0.04251437"
                           z3="12.56428"
                           zFract="0.4332316"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00114"
                           xFract="0.00013373"
                           y3="0.00007"
                           yFract="0.00000882"
                           z3="13.31568"
                           zFract="0.45914078"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.04513"
                           xFract="0.33264538"
                           y3="1.65533"
                           yFract="0.2086431"
                           z3="14.04274"
                           zFract="0.48421069"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.6646"
                           xFract="0.33264413"
                           y3="3.63878"
                           yFract="0.45864349"
                           z3="14.04274"
                           zFract="0.48421069"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.50279"
                           xFract="0.67191098"
                           y3="1.30076"
                           yFract="0.16395196"
                           z3="14.76392"
                           zFract="0.50907785"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.12227"
                           xFract="0.67191096"
                           y3="3.28421"
                           yFract="0.41395235"
                           z3="14.76392"
                           zFract="0.50907785"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.82674"
                           xFract="0.0035328"
                           y3="0.97751"
                           yFract="0.12320849"
                           z3="15.58058"
                           zFract="0.53723727"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.44622"
                           xFract="0.00353278"
                           y3="2.96096"
                           yFract="0.37320888"
                           z3="15.58058"
                           zFract="0.53723727"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.24086"
                           xFract="0.33369955"
                           y3="0.65985"
                           yFract="0.08316961"
                           z3="16.24645"
                           zFract="0.56019728"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.86034"
                           xFract="0.33370054"
                           y3="2.64329"
                           yFract="0.33316874"
                           z3="16.24645"
                           zFract="0.56019728"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.62062"
                           xFract="0.00013472"
                           y3="1.98351"
                           yFract="0.25000796"
                           z3="13.31568"
                           zFract="0.45914078"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.64199"
                           xFract="0.00444064"
                           y3="1.96698"
                           yFract="0.24792446"
                           z3="0.1139"
                           zFract="0.00392741"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.66668"
                           xFract="0.33280823"
                           y3="3.6397"
                           yFract="0.45875945"
                           z3="0.75509"
                           zFract="0.02603642"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04721"
                           xFract="0.33280949"
                           y3="1.65625"
                           yFract="0.20875906"
                           z3="0.75509"
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                     <atomArray count="96" elementType="Cu"/>
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                           xFract="0.00396575"
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                           yFract="0.08344438"
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                           xFract="0.0000"
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                           yFract="0.45781539"
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                           yFract="0.16806979"
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                           xFract="0.00522508"
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                           xFract="0.33333305"
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                           xFract="0.99716936"
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                           yFract="0.3381235"
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                           xFract="0.33157914"
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                           zFract="0.40778722"/>
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                           yFract="0.29100225"
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                           xFract="-0.00000002"
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                           yFract="0.04216397"
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                           yFract="0.0020293"
                           z3="13.30719"
                           zFract="0.45884803"/>
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                           xFract="0.33179189"
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                           yFract="0.20761206"
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                           yFract="0.45911615"
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                           yFract="0.162205"
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                           xFract="0.67034982"
                           y3="3.29374"
                           yFract="0.41515354"
                           z3="14.76423"
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                     <atom elementType="Cu"
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                           xFract="0.00342927"
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                           yFract="0.12285935"
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                           xFract="0.00439289"
                           y3="2.94213"
                           yFract="0.37083549"
                           z3="15.58998"
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                           xFract="0.33352374"
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                           z3="16.25881"
                           zFract="0.56062347"/>
                     <atom elementType="Cu"
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                           xFract="0.33250824"
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                           yFract="0.33350906"
                           z3="16.24036"
                           zFract="0.55998729"/>
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                           xFract="0.00188156"
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                           yFract="0.24928321"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.00501001"
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                           xFract="0.33484538"
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                           yFract="0.20821329"
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                           xFract="0.66098083"
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                           xFract="0.66370299"
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                           yFract="0.16744588"
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                           yFract="0.12798301"
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                           yFract="0.33268095"
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                           zFract="0.10209783"/>
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                           xFract="0.3350432"
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               <molecule id="calculation.position.4">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.51149"
                           xFract="0.0063671"
                           y3="7.91177"
                           yFract="0.99722484"
                           z3="0.12171"
                           zFract="0.00419671"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
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                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="10.51106"
                           xFract="0.99976832"
                           y3="2.95843"
                           yFract="0.37289"
                           z3="11.07967"
                           zFract="0.38204044"/>
                     <atom elementType="Cu"
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                           x3="8.90276"
                           xFract="0.99622931"
                           y3="1.02377"
                           yFract="0.12903925"
                           z3="11.06952"
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                     <atom elementType="Cu"
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                           x3="4.87866"
                           xFract="0.33039088"
                           y3="2.69855"
                           yFract="0.34013389"
                           z3="11.82115"
                           zFract="0.40760757"/>
                     <atom elementType="Cu"
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                           x3="3.23538"
                           xFract="0.33123701"
                           y3="0.67756"
                           yFract="0.08540183"
                           z3="11.82754"
                           zFract="0.40782791"/>
                     <atom elementType="Cu"
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                           x3="7.25176"
                           xFract="0.66335085"
                           y3="2.30295"
                           yFract="0.2902712"
                           z3="12.5619"
                           zFract="0.43314953"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
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                           xFract="0.66747456"
                           y3="0.33313"
                           yFract="0.04198877"
                           z3="12.57854"
                           zFract="0.4337233"/>
                     <atom elementType="Cu"
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                           x3="8.09622"
                           xFract="0.99744077"
                           y3="0.02395"
                           yFract="0.00301873"
                           z3="13.3029"
                           zFract="0.45870011"/>
                     <atom elementType="Cu"
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                           x3="4.02489"
                           xFract="0.33136792"
                           y3="1.64321"
                           yFract="0.20711545"
                           z3="14.03634"
                           zFract="0.48399001"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.6768"
                           xFract="0.33359015"
                           y3="3.64434"
                           yFract="0.45934429"
                           z3="14.05933"
                           zFract="0.48478273"/>
                     <atom elementType="Cu"
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                           xFract="0.67485804"
                           y3="1.28018"
                           yFract="0.16135799"
                           z3="14.76039"
                           zFract="0.50895613"/>
                     <atom elementType="Cu"
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                           xFract="0.66959117"
                           y3="3.29841"
                           yFract="0.41574216"
                           z3="14.76426"
                           zFract="0.50908957"/>
                     <atom elementType="Cu"
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                           xFract="0.00337498"
                           y3="0.97338"
                           yFract="0.12268793"
                           z3="15.55837"
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                     <atom elementType="Cu"
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                           xFract="0.0048131"
                           y3="2.93288"
                           yFract="0.36966959"
                           z3="15.59449"
                           zFract="0.53771691"/>
                     <atom elementType="Cu"
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                           x3="3.24391"
                           xFract="0.33342583"
                           y3="0.6663"
                           yFract="0.08398259"
                           z3="16.26485"
                           zFract="0.56083173"/>
                     <atom elementType="Cu"
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                           x3="4.84921"
                           xFract="0.33191865"
                           y3="2.64733"
                           yFract="0.33367795"
                           z3="16.23729"
                           zFract="0.55988143"/>
                     <atom elementType="Cu"
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                           x3="1.63463"
                           xFract="0.00271292"
                           y3="1.9751"
                           yFract="0.24894793"
                           z3="13.30216"
                           zFract="0.45867459"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
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                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a26"
                           x3="1.6518"
                           xFract="0.00530023"
                           y3="1.97047"
                           yFract="0.24836435"
                           z3="0.13209"
                           zFract="0.00455462"/>
                     <atom elementType="Cu"
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                           x3="5.66095"
                           xFract="0.33435526"
                           y3="3.61734"
                           yFract="0.45594112"
                           z3="0.75756"
                           zFract="0.02612159"/>
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                           id="a28"
                           x3="4.06655"
                           xFract="0.33585939"
                           y3="1.64969"
                           yFract="0.20793221"
                           z3="0.75198"
                           zFract="0.02592918"/>
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                           x3="8.07377"
                           xFract="0.66001953"
                           y3="3.34274"
                           yFract="0.42132966"
                           z3="1.41508"
                           zFract="0.04879367"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.45787"
                           xFract="0.66405944"
                           y3="1.32361"
                           yFract="0.16683205"
                           z3="1.42897"
                           zFract="0.04927262"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.49712"
                           xFract="0.9945821"
                           y3="2.99279"
                           yFract="0.37722084"
                           z3="2.20925"
                           zFract="0.07617762"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.8724"
                           xFract="0.99324328"
                           y3="1.0162"
                           yFract="0.1280851"
                           z3="2.23828"
                           zFract="0.07717861"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.86552"
                           xFract="0.33483333"
                           y3="2.6384"
                           yFract="0.33255239"
                           z3="2.96218"
                           zFract="0.10213955"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.25876"
                           xFract="0.33549168"
                           y3="0.6640"
                           yFract="0.08369269"
                           z3="2.95206"
                           zFract="0.10179061"/>
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                           xFract="0.66962065"
                           y3="2.28616"
                           yFract="0.28815493"
                           z3="3.66904"
                           zFract="0.12651294"/>
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                           xFract="0.66836437"
                           y3="0.31839"
                           yFract="0.0401309"
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                           zFract="0.12643364"/>
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                           xFract="0.00082924"
                           y3="1.96206"
                           yFract="0.24730433"
                           z3="4.43964"
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                           x3="14.56755"
                           xFract="0.99999775"
                           y3="7.92432"
                           yFract="0.99880668"
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                           zFract="0.15211593"/>
                     <atom elementType="Cu"
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                           y3="1.64784"
                           yFract="0.20769903"
                           z3="5.14285"
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                     <atom elementType="Cu"
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                           xFract="0.00000048"
                           y3="2.97517"
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                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           xFract="0.33333382"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           xFract="0.66027427"
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                     <atom elementType="Cu"
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                           y3="2.33783"
                           yFract="0.29466758"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.95833295"
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                     <atom elementType="Cu"
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                           y3="5.61977"
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                           z3="9.60943"
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                     <atom elementType="Cu"
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                           yFract="0.91666685"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.86997288"
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                     <atom elementType="Cu"
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                           x3="12.14464"
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                           y3="4.98722"
                           yFract="0.62860519"
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                     <atom elementType="Cu"
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                           xFract="0.33054121"
                           y3="6.60413"
                           yFract="0.8324057"
                           z3="11.82512"
                           zFract="0.40774446"/>
                     <atom elementType="Cu"
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                           x3="6.46924"
                           xFract="0.32958871"
                           y3="4.65456"
                           yFract="0.58667566"
                           z3="11.82785"
                           zFract="0.4078386"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.52585"
                           xFract="0.6666688"
                           y3="6.27997"
                           yFract="0.79154754"
                           z3="12.56828"
                           zFract="0.43336952"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.88888"
                           xFract="0.66295904"
                           y3="4.31189"
                           yFract="0.54348443"
                           z3="12.51742"
                           zFract="0.43161581"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.33095"
                           xFract="0.9960068"
                           y3="3.99989"
                           yFract="0.50415895"
                           z3="13.29889"
                           zFract="0.45856184"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.3130"
                           xFract="0.33673594"
                           y3="5.61707"
                           yFract="0.7079935"
                           z3="14.02904"
                           zFract="0.48373829"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.86577"
                           xFract="0.32915793"
                           y3="7.59397"
                           yFract="0.95716831"
                           z3="14.03057"
                           zFract="0.48379105"/>
                     <atom elementType="Cu"
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                           x3="9.72369"
                           xFract="0.66914617"
                           y3="5.27296"
                           yFract="0.66462077"
                           z3="14.79167"
                           zFract="0.5100347"/>
                     <atom elementType="Cu"
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                           x3="11.33123"
                           xFract="0.6683472"
                           y3="7.24971"
                           yFract="0.91377668"
                           z3="14.74879"
                           zFract="0.50855615"/>
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                           xFract="0.00102691"
                           y3="4.95416"
                           yFract="0.6244382"
                           z3="15.5836"
                           zFract="0.53734141"/>
                     <atom elementType="Cu"
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                           x3="5.66972"
                           xFract="0.00154181"
                           y3="6.92867"
                           yFract="0.87331177"
                           z3="15.55149"
                           zFract="0.53623421"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.4602"
                           xFract="0.3314076"
                           y3="4.62545"
                           yFract="0.58300654"
                           z3="16.23977"
                           zFract="0.55996694"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="8.07379"
                           xFract="0.33091714"
                           y3="6.60655"
                           yFract="0.83271073"
                           z3="16.23468"
                           zFract="0.55979143"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="4.86548"
                           xFract="0.00121321"
                           y3="5.94694"
                           yFract="0.74957137"
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                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;;s14s18;s14s18s19;s14s15s16s19s20;s9s14s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s29s30s31;s27s28s30;s28s33;s29s30s32s33;s30s33s34s35;s34;;s33s34s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s26s27s28;;s2s4s50;s50;s4s6s50s51s52;s51;s6s52s53;s50s51s53s54;s2s4s8s10s15s51s54s56;s52s53s55s56;s2s51s54;s4s6s10s17s53s56s57s58;s6s55s58s60;s15s17s56s57s60;s56s58s62;s17s58s60s61s62s63;s58s63s64;s15s19s21;s62s66;s15s17s21s48s62s66s67;s62s63s64s67s68;s15s54s57s62s66s67;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s38s77;s31s77s78s79;s75s76s78;s27s29s33s35s40s76s81;s77s78s80s81;s29s31s35s42s78s81s82s83;s40s82;s31s80s83s84;s40s42s81s82s84s85;s81s83s87;s42s72s73s83s84s86s87s88;s72s83s88s89;s40s44s46s59s71s85;s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.51516"
                           xFract="0.00702099"
                           y3="7.90978"
                           yFract="0.99697401"
                           z3="0.12436"
                           zFract="0.00428808"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.50715"
                           xFract="0.99999734"
                           y3="2.95137"
                           yFract="0.37200013"
                           z3="11.07432"
                           zFract="0.38185597"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.90212"
                           xFract="0.99531436"
                           y3="1.03206"
                           yFract="0.13008415"
                           z3="11.06092"
                           zFract="0.38139392"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.8862"
                           xFract="0.329746"
                           y3="2.71418"
                           yFract="0.34210394"
                           z3="11.82034"
                           zFract="0.40757964"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23559"
                           xFract="0.33092011"
                           y3="0.68096"
                           yFract="0.08583038"
                           z3="11.82865"
                           zFract="0.40786618"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.2420"
                           xFract="0.66270515"
                           y3="2.2974"
                           yFract="0.28957166"
                           z3="12.56115"
                           zFract="0.43312367"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.6811"
                           xFract="0.66814676"
                           y3="0.33173"
                           yFract="0.04181231"
                           z3="12.58293"
                           zFract="0.43387467"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.09553"
                           xFract="0.99658014"
                           y3="0.03164"
                           yFract="0.00398801"
                           z3="13.29856"
                           zFract="0.45855046"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.01841"
                           xFract="0.33094983"
                           y3="1.63942"
                           yFract="0.20663775"
                           z3="14.03415"
                           zFract="0.48391449"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.68061"
                           xFract="0.33388522"
                           y3="3.64608"
                           yFract="0.4595636"
                           z3="14.06465"
                           zFract="0.48496617"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.51201"
                           xFract="0.6757782"
                           y3="1.2737"
                           yFract="0.16054123"
                           z3="14.75924"
                           zFract="0.50891648"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.11287"
                           xFract="0.66885743"
                           y3="3.30298"
                           yFract="0.41631818"
                           z3="14.76414"
                           zFract="0.50908543"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.82055"
                           xFract="0.00331992"
                           y3="0.97204"
                           yFract="0.12251904"
                           z3="15.55106"
                           zFract="0.53621939"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.42956"
                           xFract="0.00522133"
                           y3="2.92381"
                           yFract="0.36852638"
                           z3="15.59882"
                           zFract="0.53786621"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.24471"
                           xFract="0.33332094"
                           y3="0.66832"
                           yFract="0.08423719"
                           z3="16.27077"
                           zFract="0.56103586"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.84558"
                           xFract="0.33133524"
                           y3="2.64867"
                           yFract="0.33384685"
                           z3="16.23421"
                           zFract="0.55977523"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.63898"
                           xFract="0.00349315"
                           y3="1.97269"
                           yFract="0.24864417"
                           z3="13.29771"
                           zFract="0.45852115"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.65497"
                           xFract="0.00559491"
                           y3="1.97143"
                           yFract="0.24848535"
                           z3="0.13792"
                           zFract="0.00475565"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.6590"
                           xFract="0.33485557"
                           y3="3.60999"
                           yFract="0.45501471"
                           z3="0.75821"
                           zFract="0.026144"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.07283"
                           xFract="0.33686686"
                           y3="1.64739"
                           yFract="0.20764231"
                           z3="0.75091"
                           zFract="0.02589229"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.07165"
                           xFract="0.6591033"
                           y3="3.34923"
                           yFract="0.42214768"
                           z3="1.41329"
                           zFract="0.04873195"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.45685"
                           xFract="0.66441143"
                           y3="1.31887"
                           yFract="0.1662346"
                           z3="1.43162"
                           zFract="0.04936399"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.49548"
                           xFract="0.99451066"
                           y3="2.99149"
                           yFract="0.37705698"
                           z3="2.20043"
                           zFract="0.07587349"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.86921"
                           xFract="0.99277168"
                           y3="1.01697"
                           yFract="0.12818216"
                           z3="2.23833"
                           zFract="0.07718033"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.86639"
                           xFract="0.3350406"
                           y3="2.63741"
                           yFract="0.33242761"
                           z3="2.9634"
                           zFract="0.10218162"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.26376"
                           xFract="0.3359085"
                           y3="0.66599"
                           yFract="0.08394351"
                           z3="2.94971"
                           zFract="0.10170957"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.28932"
                           xFract="0.67058486"
                           y3="2.27721"
                           yFract="0.28702684"
                           z3="3.66383"
                           zFract="0.1263333"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.67311"
                           xFract="0.66891152"
                           y3="0.31436"
                           yFract="0.03962294"
                           z3="3.66087"
                           zFract="0.12623123"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.60359"
                           xFract="0.00065529"
                           y3="1.95749"
                           yFract="0.24672831"
                           z3="4.44024"
                           zFract="0.15310485"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.5634"
                           xFract="0.999577"
                           y3="7.92341"
                           yFract="0.99869198"
                           z3="4.40352"
                           zFract="0.1518387"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.0750"
                           xFract="0.33700477"
                           y3="1.64868"
                           yFract="0.20780491"
                           z3="5.13212"
                           zFract="0.17696171"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.66141"
                           xFract="0.33085563"
                           y3="3.65261"
                           yFract="0.46038667"
                           z3="5.18877"
                           zFract="0.17891508"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.4567"
                           xFract="0.66397041"
                           y3="1.32306"
                           yFract="0.16676272"
                           z3="5.88885"
                           zFract="0.20305468"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.10099"
                           xFract="0.66543813"
                           y3="3.32234"
                           yFract="0.41875838"
                           z3="5.90778"
                           zFract="0.20370741"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64791"
                           xFract="0.65973421"
                           y3="0.37451"
                           yFract="0.04720444"
                           z3="16.86057"
                           zFract="0.58137288"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.28135"
                           xFract="0.66330448"
                           y3="2.33965"
                           yFract="0.29489698"
                           z3="16.87745"
                           zFract="0.58195492"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.26641"
                           xFract="0.00753425"
                           y3="3.9258"
                           yFract="0.49482041"
                           z3="0.1149"
                           zFract="0.00396189"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.6963"
                           xFract="0.00894143"
                           y3="6.88784"
                           yFract="0.86816542"
                           z3="11.12927"
                           zFract="0.38375071"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.14489"
                           xFract="0.99623053"
                           y3="4.99454"
                           yFract="0.62952782"
                           z3="11.09087"
                           zFract="0.38242663"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.06099"
                           xFract="0.32997165"
                           y3="6.60025"
                           yFract="0.83191666"
                           z3="11.82536"
                           zFract="0.40775274"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.46774"
                           xFract="0.32875006"
                           y3="4.66104"
                           yFract="0.58749242"
                           z3="11.82916"
                           zFract="0.40788377"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.52707"
                           xFract="0.66705441"
                           y3="6.27764"
                           yFract="0.79125386"
                           z3="12.56952"
                           zFract="0.43341228"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.88474"
                           xFract="0.66222088"
                           y3="4.31414"
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                     <bond atomRefs2="a67 a70" order="S"/>
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                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
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                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;;s14s18;s14s18s19;s14s15s16s19s20;s9s14s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s29s30s31;s27s28s30;s28s33;s29s30s32s33;s30s33s34s35;s34;;s33s34s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s26s27s28;;s2s4s50;s50;s4s6s50s51s52;s51;s6s52s53;s50s51s53s54;s2s4s8s10s15s51s54s56;s52s53s55s56;s2s51s54;s4s6s10s17s53s56s57s58;s6s55s58s60;s15s17s56s57s60;s56s58s62;s17s58s60s61s62s63;s58s63s64;s15s19s21;s62s66;s15s17s21s48s62s66s67;s62s63s64s67s68;s15s54s57s62s66s67;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s38s77;s31s77s78s79;s75s76s78;s27s29s33s35s40s76s81;s77s78s80s81;s29s31s35s42s78s81s82s83;s40s82;s31s80s83s84;s40s42s81s82s84s85;s81s83s87;s42s72s73s83s84s86s87s88;s72s83s88s89;s40s44s46s59s71s85;s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.51883"
                           xFract="0.00768698"
                           y3="7.90767"
                           yFract="0.99670806"
                           z3="0.12705"
                           zFract="0.00438084"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.40616"
                           xFract="0.00023112"
                           y3="2.94464"
                           yFract="0.37115186"
                           z3="11.06909"
                           zFract="0.38167563"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.90138"
                           xFract="0.99442839"
                           y3="1.03994"
                           yFract="0.13107737"
                           z3="11.05253"
                           zFract="0.38110462"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.89335"
                           xFract="0.3290943"
                           y3="2.7294"
                           yFract="0.34402232"
                           z3="11.8196"
                           zFract="0.40755413"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23593"
                           xFract="0.33063741"
                           y3="0.68418"
                           yFract="0.08623624"
                           z3="11.82967"
                           zFract="0.40790135"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.2326"
                           xFract="0.66207064"
                           y3="2.29218"
                           yFract="0.28891371"
                           z3="12.56043"
                           zFract="0.43309884"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.68514"
                           xFract="0.66878787"
                           y3="0.33032"
                           yFract="0.04163459"
                           z3="12.58703"
                           zFract="0.43401604"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.09492"
                           xFract="0.99575359"
                           y3="0.03909"
                           yFract="0.00492703"
                           z3="13.29415"
                           zFract="0.4583984"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.01212"
                           xFract="0.33053402"
                           y3="1.63584"
                           yFract="0.20618651"
                           z3="14.03195"
                           zFract="0.48383863"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.68421"
                           xFract="0.33416343"
                           y3="3.64773"
                           yFract="0.45977158"
                           z3="14.0698"
                           zFract="0.48514375"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.5140"
                           xFract="0.6766451"
                           y3="1.26754"
                           yFract="0.1597648"
                           z3="14.75811"
                           zFract="0.50887751"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.11082"
                           xFract="0.66815958"
                           y3="3.30739"
                           yFract="0.41687403"
                           z3="14.76385"
                           zFract="0.50907543"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.81901"
                           xFract="0.00326283"
                           y3="0.97072"
                           yFract="0.12235266"
                           z3="15.54384"
                           zFract="0.53597043"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.42553"
                           xFract="0.00561502"
                           y3="2.91497"
                           yFract="0.36741216"
                           z3="15.60292"
                           zFract="0.53800758"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.24533"
                           xFract="0.33320492"
                           y3="0.67023"
                           yFract="0.08447794"
                           z3="16.27652"
                           zFract="0.56123413"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.84201"
                           xFract="0.33076025"
                           y3="2.6500"
                           yFract="0.33401449"
                           z3="16.23112"
                           zFract="0.55966868"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.64308"
                           xFract="0.00421123"
                           y3="1.97059"
                           yFract="0.24837948"
                           z3="13.2933"
                           zFract="0.45836909"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.65806"
                           xFract="0.00589685"
                           y3="1.97222"
                           yFract="0.24858493"
                           z3="0.14356"
                           zFract="0.00495012"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.6570"
                           xFract="0.33534165"
                           y3="3.60272"
                           yFract="0.45409837"
                           z3="0.75869"
                           zFract="0.02616055"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.07897"
                           xFract="0.33786814"
                           y3="1.64498"
                           yFract="0.20733855"
                           z3="0.7498"
                           zFract="0.02585401"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.06971"
                           xFract="0.65825165"
                           y3="3.3553"
                           yFract="0.42291276"
                           z3="1.4115"
                           zFract="0.04867023"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.45591"
                           xFract="0.66475616"
                           y3="1.3143"
                           yFract="0.16565858"
                           z3="1.43412"
                           zFract="0.04945019"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.49399"
                           xFract="0.99444765"
                           y3="2.99029"
                           yFract="0.37690573"
                           z3="2.19216"
                           zFract="0.07558833"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.86635"
                           xFract="0.99234789"
                           y3="1.01767"
                           yFract="0.12827039"
                           z3="2.23825"
                           zFract="0.07717757"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.86703"
                           xFract="0.33521644"
                           y3="2.63645"
                           yFract="0.3323066"
                           z3="2.96461"
                           zFract="0.10222334"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.26844"
                           xFract="0.3362858"
                           y3="0.66798"
                           yFract="0.08419434"
                           z3="2.94719"
                           zFract="0.10162268"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.28977"
                           xFract="0.67151366"
                           y3="2.26855"
                           yFract="0.28593531"
                           z3="3.6589"
                           zFract="0.1261633"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.67399"
                           xFract="0.66942354"
                           y3="0.31036"
                           yFract="0.03911877"
                           z3="3.65538"
                           zFract="0.12604193"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.5986"
                           xFract="0.00047565"
                           y3="1.95316"
                           yFract="0.24618254"
                           z3="4.44074"
                           zFract="0.15312209"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.55942"
                           xFract="0.99917825"
                           y3="7.92249"
                           yFract="0.99857602"
                           z3="4.39599"
                           zFract="0.15157906"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.08021"
                           xFract="0.33756349"
                           y3="1.64952"
                           yFract="0.20791079"
                           z3="5.12173"
                           zFract="0.17660346"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.6590"
                           xFract="0.3300014"
                           y3="3.65813"
                           yFract="0.46108243"
                           z3="5.19174"
                           zFract="0.17901748"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.4511"
                           xFract="0.66313363"
                           y3="1.3245"
                           yFract="0.16694422"
                           z3="5.88473"
                           zFract="0.20291262"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.10085"
                           xFract="0.66493684"
                           y3="3.32714"
                           yFract="0.41936339"
                           z3="5.90806"
                           zFract="0.20371707"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64858"
                           xFract="0.65920589"
                           y3="0.38057"
                           yFract="0.04796826"
                           z3="16.85392"
                           zFract="0.58114358"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.28544"
                           xFract="0.6636301"
                           y3="2.34143"
                           yFract="0.29512134"
                           z3="16.87482"
                           zFract="0.58186424"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.26776"
                           xFract="0.00827774"
                           y3="3.92008"
                           yFract="0.49409944"
                           z3="0.11524"
                           zFract="0.00397361"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
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                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
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                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
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                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
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                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s5s6;s3s6s8;s4s5s7s8;s3s6;s5s8s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;;s14s18;s14s18s19;s14s15s16s19s20;s6s9s14s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s29s30s31;s27s28s30;s28s33;s29s30s32s33;s30s33s34s35;s34;;s33s34s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s26s27s28;;s2s4s50;s50;s4s50s51s52;s51;s52s53;s50s51s53s54;s2s4s8s10s15s51s54s56;s52s53s55s56;s2s51s54;s4s10s17s53s56s57s58;s55s58s60;s15s17s56s57s60;s56s58s62;s17s58s60s61s62s63;s58s63s64;s61s64s65;s62;s15s17s21s48s62s67;s62s63s64s67s68;s15s54s57s62s67;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s38s77;s31s77s78s79;s75s76s78;s27s29s33s35s40s76s81;s77s78s80s81;s29s31s35s42s78s81s82s83;s40s82;s31s80s83s84;s40s42s81s82s84s85;s81s83s87;s42s72s73s84s86s87s88;s72s83s88s89;s40s44s46s59s71s85;s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.52248"
                           xFract="0.00836664"
                           y3="7.9054"
                           yFract="0.99642194"
                           z3="0.12979"
                           zFract="0.00447532"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.40293"
                           xFract="0.00046749"
                           y3="2.93834"
                           yFract="0.37035779"
                           z3="11.06399"
                           zFract="0.38149978"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.90055"
                           xFract="0.99358073"
                           y3="1.04733"
                           yFract="0.13200883"
                           z3="11.0444"
                           zFract="0.38082429"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.90004"
                           xFract="0.32843318"
                           y3="2.74415"
                           yFract="0.34588146"
                           z3="11.81895"
                           zFract="0.40753171"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23642"
                           xFract="0.33039542"
                           y3="0.68718"
                           yFract="0.08661437"
                           z3="11.83058"
                           zFract="0.40793273"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22366"
                           xFract="0.66145361"
                           y3="2.28735"
                           yFract="0.28830492"
                           z3="12.55976"
                           zFract="0.43307574"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.68886"
                           xFract="0.66939147"
                           y3="0.32889"
                           yFract="0.04145435"
                           z3="12.59079"
                           zFract="0.43414569"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.09439"
                           xFract="0.99496515"
                           y3="0.04626"
                           yFract="0.00583076"
                           z3="13.28963"
                           zFract="0.45824254"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.00608"
                           xFract="0.33012388"
                           y3="1.63251"
                           yFract="0.20576679"
                           z3="14.02973"
                           zFract="0.48376209"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.68755"
                           xFract="0.3344186"
                           y3="3.64929"
                           yFract="0.4599682"
                           z3="14.07477"
                           zFract="0.48531512"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.5158"
                           xFract="0.67745123"
                           y3="1.26175"
                           yFract="0.15903501"
                           z3="14.7570"
                           zFract="0.50883924"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.10896"
                           xFract="0.66750234"
                           y3="3.31163"
                           yFract="0.41740846"
                           z3="14.76335"
                           zFract="0.50905819"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.81747"
                           xFract="0.00320373"
                           y3="0.96942"
                           yFract="0.1221888"
                           z3="15.53673"
                           zFract="0.53572527"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.42157"
                           xFract="0.00598911"
                           y3="2.90641"
                           yFract="0.36633323"
                           z3="15.60675"
                           zFract="0.53813965"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.24575"
                           xFract="0.33307629"
                           y3="0.67202"
                           yFract="0.08470355"
                           z3="16.28209"
                           zFract="0.56142619"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.8385"
                           xFract="0.33019266"
                           y3="2.65133"
                           yFract="0.33418213"
                           z3="16.22802"
                           zFract="0.55956179"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.64686"
                           xFract="0.00484947"
                           y3="1.96889"
                           yFract="0.2481652"
                           z3="13.28894"
                           zFract="0.45821875"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.66107"
                           xFract="0.00621211"
                           y3="1.97278"
                           yFract="0.24865551"
                           z3="0.14895"
                           zFract="0.00513598"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.65494"
                           xFract="0.33581124"
                           y3="3.59554"
                           yFract="0.45319338"
                           z3="0.75897"
                           zFract="0.02617021"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08494"
                           xFract="0.33886053"
                           y3="1.64245"
                           yFract="0.20701966"
                           z3="0.74864"
                           zFract="0.02581401"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.06798"
                           xFract="0.65747635"
                           y3="3.36087"
                           yFract="0.42361482"
                           z3="1.40972"
                           zFract="0.04860885"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.45505"
                           xFract="0.6650906"
                           y3="1.30993"
                           yFract="0.16510777"
                           z3="1.43642"
                           zFract="0.0495295"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.49269"
                           xFract="0.99439298"
                           y3="2.98924"
                           yFract="0.37677339"
                           z3="2.18457"
                           zFract="0.07532662"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.86388"
                           xFract="0.99198034"
                           y3="1.01829"
                           yFract="0.12834853"
                           z3="2.23803"
                           zFract="0.07716999"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.86737"
                           xFract="0.33535422"
                           y3="2.6355"
                           yFract="0.33218686"
                           z3="2.96579"
                           zFract="0.10226403"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.27274"
                           xFract="0.33661517"
                           y3="0.66998"
                           yFract="0.08444643"
                           z3="2.94446"
                           zFract="0.10152855"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.29016"
                           xFract="0.67240279"
                           y3="2.26021"
                           yFract="0.28488411"
                           z3="3.65431"
                           zFract="0.12600504"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.67455"
                           xFract="0.66988998"
                           y3="0.30642"
                           yFract="0.03862216"
                           z3="3.65038"
                           zFract="0.12586952"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.5938"
                           xFract="0.00029125"
                           y3="1.94911"
                           yFract="0.24567207"
                           z3="4.44112"
                           zFract="0.1531352"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.55565"
                           xFract="0.99880746"
                           y3="7.92155"
                           yFract="0.99845754"
                           z3="4.38909"
                           zFract="0.15134114"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.08514"
                           xFract="0.33808763"
                           y3="1.65036"
                           yFract="0.20801666"
                           z3="5.11172"
                           zFract="0.1762583"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.65671"
                           xFract="0.3291882"
                           y3="3.66339"
                           yFract="0.46174541"
                           z3="5.19459"
                           zFract="0.17911576"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a80 a86" order="S"/>
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                     <bond atomRefs2="a81 a82" order="S"/>
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                     <bond atomRefs2="a83 a90" order="S"/>
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                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
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                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
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                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
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                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.52614"
                           xFract="0.00906568"
                           y3="7.90295"
                           yFract="0.99611314"
                           z3="0.13258"
                           zFract="0.00457152"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.40011"
                           xFract="0.00070609"
                           y3="2.93252"
                           yFract="0.36962422"
                           z3="11.05903"
                           zFract="0.38132875"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.89958"
                           xFract="0.99277223"
                           y3="1.05416"
                           yFract="0.1328697"
                           z3="11.03657"
                           zFract="0.3805543"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.90617"
                           xFract="0.32775635"
                           y3="2.75837"
                           yFract="0.34767379"
                           z3="11.81841"
                           zFract="0.40751309"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23708"
                           xFract="0.33019963"
                           y3="0.68993"
                           yFract="0.08696099"
                           z3="11.83136"
                           zFract="0.40795963"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21523"
                           xFract="0.66085318"
                           y3="2.28298"
                           yFract="0.28775411"
                           z3="12.55914"
                           zFract="0.43305436"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.69221"
                           xFract="0.66995341"
                           y3="0.32742"
                           yFract="0.04126907"
                           z3="12.59415"
                           zFract="0.43426155"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.09396"
                           xFract="0.99421931"
                           y3="0.05313"
                           yFract="0.00669668"
                           z3="13.28499"
                           zFract="0.45808255"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.00031"
                           xFract="0.32972087"
                           y3="1.62944"
                           yFract="0.20537984"
                           z3="14.02751"
                           zFract="0.48368554"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.69059"
                           xFract="0.33464782"
                           y3="3.65074"
                           yFract="0.46015097"
                           z3="14.07952"
                           zFract="0.48547891"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.51737"
                           xFract="0.67818559"
                           y3="1.25639"
                           yFract="0.15835942"
                           z3="14.75591"
                           zFract="0.50880165"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.10733"
                           xFract="0.66689367"
                           y3="3.31567"
                           yFract="0.41791767"
                           z3="14.76262"
                           zFract="0.50903302"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.81593"
                           xFract="0.00314161"
                           y3="0.96815"
                           yFract="0.12202873"
                           z3="15.52975"
                           zFract="0.53548459"/>
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                           id="a19"
                           x3="2.4177"
                           xFract="0.00634609"
                           y3="2.89813"
                           yFract="0.36528959"
                           z3="15.6103"
                           zFract="0.53826205"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.24594"
                           xFract="0.33293237"
                           y3="0.67368"
                           yFract="0.08491279"
                           z3="16.28748"
                           zFract="0.56161204"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.83507"
                           xFract="0.32963597"
                           y3="2.65265"
                           yFract="0.3343485"
                           z3="16.22489"
                           zFract="0.55945386"/>
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                           x3="1.65028"
                           xFract="0.00539888"
                           y3="1.96763"
                           yFract="0.24800639"
                           z3="13.28462"
                           zFract="0.45806979"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.66396"
                           xFract="0.00654078"
                           y3="1.97306"
                           yFract="0.2486908"
                           z3="0.15403"
                           zFract="0.00531114"/>
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                           id="a27"
                           x3="5.65281"
                           xFract="0.33626109"
                           y3="3.58847"
                           yFract="0.45230226"
                           z3="0.7590"
                           zFract="0.02617124"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09072"
                           xFract="0.33984458"
                           y3="1.63977"
                           yFract="0.20668186"
                           z3="0.74742"
                           zFract="0.02577195"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.06651"
                           xFract="0.65679367"
                           y3="3.36584"
                           yFract="0.42424126"
                           z3="1.40794"
                           zFract="0.04854748"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.4543"
                           xFract="0.66541442"
                           y3="1.3058"
                           yFract="0.16458722"
                           z3="1.43847"
                           zFract="0.04960019"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.4916"
                           xFract="0.99434811"
                           y3="2.98835"
                           yFract="0.37666121"
                           z3="2.17774"
                           zFract="0.07509111"/>
                     <atom elementType="Cu"
                           id="a32"
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                           xFract="0.99167643"
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                     <bond atomRefs2="a95 a96" order="S"/>
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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               <molecule id="calculation.position.9">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
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                           x3="6.5298"
                           xFract="0.0097859"
                           y3="7.90029"
                           yFract="0.99577786"
                           z3="0.13545"
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                     <atom elementType="Cu"
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                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
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                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                           xFract="0.00094928"
                           y3="2.92723"
                           yFract="0.36895745"
                           z3="11.05424"
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                           x3="8.89847"
                           xFract="0.99200897"
                           y3="1.06037"
                           yFract="0.13365243"
                           z3="11.02908"
                           zFract="0.38029604"/>
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                           xFract="0.32705942"
                           y3="2.77203"
                           yFract="0.34939554"
                           z3="11.81797"
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                           xFract="0.33005655"
                           y3="0.69239"
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                           z3="11.83199"
                           zFract="0.40798135"/>
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                           y3="2.27913"
                           yFract="0.28726885"
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                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           yFract="0.04107622"
                           z3="12.59708"
                           zFract="0.43436258"/>
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                           y3="0.05967"
                           yFract="0.007521"
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                           xFract="0.32932218"
                           y3="1.62667"
                           yFract="0.2050307"
                           z3="14.02529"
                           zFract="0.48360899"/>
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                           xFract="0.33484962"
                           y3="3.65207"
                           yFract="0.4603186"
                           z3="14.08404"
                           zFract="0.48563476"/>
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                           y3="1.25151"
                           yFract="0.15774433"
                           z3="14.75483"
                           zFract="0.50876441"/>
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                           x3="8.10594"
                           xFract="0.66633682"
                           y3="3.31949"
                           yFract="0.41839915"
                           z3="14.76163"
                           zFract="0.50899889"/>
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                           xFract="0.00307399"
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                           yFract="0.12187243"
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                           xFract="0.00667967"
                           y3="2.89018"
                           yFract="0.36428755"
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                           zFract="0.53837343"/>
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                           xFract="0.33277147"
                           y3="0.67519"
                           yFract="0.08510311"
                           z3="16.29267"
                           zFract="0.561791"/>
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                           y3="2.65398"
                           yFract="0.33451614"
                           z3="16.22174"
                           zFract="0.55934525"/>
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                           y3="1.96686"
                           yFract="0.24790934"
                           z3="13.28035"
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                           x3="0.0000"
                           xFract="0.0000"
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                     <atomArray count="96" elementType="Cu"/>
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                           zFract="0.48353279"/>
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                           xFract="0.33501783"
                           y3="3.65328"
                           yFract="0.46047112"
                           z3="14.08829"
                           zFract="0.48578131"/>
                     <atom elementType="Cu"
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                           xFract="0.67940898"
                           y3="1.24716"
                           yFract="0.15719604"
                           z3="14.75376"
                           zFract="0.50872752"/>
                     <atom elementType="Cu"
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                           xFract="0.66583875"
                           y3="3.32307"
                           yFract="0.41885039"
                           z3="14.76038"
                           zFract="0.50895578"/>
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                           xFract="0.00300289"
                           y3="0.96568"
                           yFract="0.1217174"
                           z3="15.51618"
                           zFract="0.53501668"/>
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                           xFract="0.00698863"
                           y3="2.88256"
                           yFract="0.3633271"
                           z3="15.61641"
                           zFract="0.53847274"/>
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                           xFract="0.33258886"
                           y3="0.67656"
                           yFract="0.08527579"
                           z3="16.29767"
                           zFract="0.56196341"/>
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                           xFract="0.32854448"
                           y3="2.65533"
                           yFract="0.3346863"
                           z3="16.21855"
                           zFract="0.55923525"/>
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                           xFract="0.00619152"
                           y3="1.96664"
                           yFract="0.24788161"
                           z3="13.27611"
                           zFract="0.45777636"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.6666669"
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                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           xFract="0.00725697"
                           y3="1.97262"
                           yFract="0.24863534"
                           z3="0.16311"
                           zFract="0.00562423"/>
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                           xFract="0.33710517"
                           y3="3.5746"
                           yFract="0.45055404"
                           z3="0.75813"
                           zFract="0.02614124"/>
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                           xFract="0.34178942"
                           y3="1.63382"
                           yFract="0.20593191"
                           z3="0.74471"
                           zFract="0.0256785"/>
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                           xFract="0.6557642"
                           y3="3.3736"
                           yFract="0.42521935"
                           z3="1.40438"
                           zFract="0.04842472"/>
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                           xFract="0.66602362"
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                           yFract="0.16364819"
                           z3="1.44171"
                           zFract="0.04971191"/>
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                           xFract="0.99429105"
                           y3="2.98714"
                           yFract="0.3765087"
                           z3="2.16677"
                           zFract="0.07471285"/>
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                           xFract="0.99129768"
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                           yFract="0.12851491"
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                           zFract="0.07710551"/>
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                           xFract="0.33549855"
                           y3="2.63255"
                           yFract="0.33181504"
                           z3="2.96904"
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                           xFract="0.3372392"
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                           yFract="0.08521781"
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                           xFract="0.6747774"
                           y3="2.23753"
                           yFract="0.28202545"
                           z3="3.64297"
                           zFract="0.12561402"/>
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                           yFract="0.03718401"
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                           y3="1.93912"
                           yFract="0.2444129"
                           z3="4.44143"
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                           xFract="0.99790992"
                           y3="7.91862"
                           yFract="0.99808824"
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                           zFract="0.1507922"/>
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                           xFract="0.3394006"
                           y3="1.65293"
                           yFract="0.20834059"
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                           zFract="0.17531903"/>
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                           xFract="0.32706097"
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                           z3="5.20238"
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                           yFract="0.16769796"
                           z3="5.86948"
                           zFract="0.20238678"/>
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                           yFract="0.42124521"
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                           z3="6.65268"
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                           xFract="0.00000048"
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                           zFract="0.22939247"/>
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                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
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                           xFract="0.33333257"
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                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
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                           xFract="0.65722662"
                           y3="0.40233"
                           yFract="0.05071096"
                           z3="16.82814"
                           zFract="0.58025465"/>
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                           xFract="0.6648312"
                           y3="2.34811"
                           yFract="0.29596331"
                           z3="16.86375"
                           zFract="0.58148253"/>
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                           xFract="0.01106913"
                           y3="3.90026"
                           yFract="0.49160127"
                           z3="0.11699"
                           zFract="0.00403396"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
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                           zFract="0.33134479"/>
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                           xFract="0.33333305"
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                           yFract="0.70833382"
                           z3="9.60943"
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                           xFract="0.66666613"
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                           yFract="0.91666685"
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                           xFract="0.01865071"
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                           xFract="0.99282161"
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                           yFract="0.59045695"
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                           xFract="-0.00000028"
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                           z3="8.87024"
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                           xFract="0.65937274"
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                           yFract="0.54459739"
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                           xFract="0.34376211"
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                           yFract="0.70663601"
                           z3="14.00364"
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                           z3="14.00749"
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                           yFract="0.66533544"
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                           yFract="0.91333678"
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                           xFract="0.99568547"
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                           xFract="0.9980229"
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                           xFract="0.0031519"
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                           z3="13.29906"
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                           xFract="0.00000097"
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                           yFract="0.49999953"
                           z3="8.87024"
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                           xFract="0.66666563"
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                           yFract="0.79166728"
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                           xFract="0.66666689"
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                           yFract="0.74523044"
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                           xFract="0.66453735"
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                           xFract="0.98181581"
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                           xFract="0.33685884"
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                           yFract="0.55984106"
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                           xFract="0.65357165"
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                           xFract="0.66588587"
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                           yFract="0.54278363"
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                           xFract="0.0090494"
                           y3="5.91671"
                           yFract="0.74576108"
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                           xFract="0.99370215"
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                           yFract="0.5018637"
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                           xFract="-0.00000078"
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                           yFract="0.53373121"
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                           yFract="0.36785331"
                           z3="11.04518"
                           zFract="0.38085119"/>
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                           x3="8.89571"
                           xFract="0.9906265"
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                           yFract="0.13495446"
                           z3="11.01523"
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                           yFract="0.3526109"
                           z3="11.8175"
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                           yFract="0.08777019"
                           z3="11.83273"
                           zFract="0.40800687"/>
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                           xFract="0.65914767"
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                           yFract="0.28651763"
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                           yFract="0.25000039"
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                           y3="0.32258"
                           yFract="0.04065902"
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                           xFract="0.9922671"
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                           yFract="0.00903352"
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                           xFract="0.32854534"
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                           yFract="0.20445342"
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                           xFract="0.33515098"
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                           yFract="0.46060724"
                           z3="14.09227"
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                           xFract="0.67988152"
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                           yFract="0.1567196"
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                     <atom elementType="Cu"
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                           xFract="0.66540372"
                           y3="3.32638"
                           yFract="0.41926759"
                           z3="14.75883"
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                           xFract="0.00292708"
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                           yFract="0.12156363"
                           z3="15.50958"
                           zFract="0.53478911"/>
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                           xFract="0.0072707"
                           y3="2.87528"
                           yFract="0.3624095"
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                           xFract="0.33238388"
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                           yFract="0.08542704"
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                           xFract="0.32800722"
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                           yFract="0.33485772"
                           z3="16.21532"
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                           xFract="0.00641502"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
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                           xFract="0.66666692"
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                           yFract="0.24853199"
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                           zFract="0.0261071"/>
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                           xFract="0.65544691"
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                           yFract="0.42554959"
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                           zFract="0.048363"/>
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                           xFract="0.66630665"
                           y3="1.29509"
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                           xFract="0.99427976"
                           y3="2.98686"
                           yFract="0.3764734"
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                           xFract="0.99123497"
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                           xFract="0.3354405"
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                           yFract="0.33167765"
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                           xFract="0.67545894"
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                           xFract="0.99769685"
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                           xFract="0.65953763"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.54095"
                           xFract="0.01212687"
                           y3="7.89073"
                           yFract="0.99457289"
                           z3="0.14454"
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                           xFract="0.33333306"
                           y3="3.63632"
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                           z3="9.60943"
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                     <atom elementType="Cu"
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                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.39397"
                           xFract="0.00170536"
                           y3="2.91509"
                           yFract="0.36742728"
                           z3="11.04092"
                           zFract="0.3807043"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.89403"
                           xFract="0.99001367"
                           y3="1.07472"
                           yFract="0.13546115"
                           z3="11.00894"
                           zFract="0.37960159"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.92383"
                           xFract="0.32479574"
                           y3="2.80936"
                           yFract="0.35410074"
                           z3="11.81748"
                           zFract="0.40748103"/>
                     <atom elementType="Cu"
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                           x3="3.24181"
                           xFract="0.3299902"
                           y3="0.6978"
                           yFract="0.08795295"
                           z3="11.83279"
                           zFract="0.40800893"/>
                     <atom elementType="Cu"
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                           x3="7.18742"
                           xFract="0.65861162"
                           y3="2.27115"
                           yFract="0.28626302"
                           z3="12.5573"
                           zFract="0.43299092"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
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                           x3="5.70096"
                           xFract="0.67170657"
                           y3="0.32075"
                           yFract="0.04042836"
                           z3="12.60293"
                           zFract="0.43456429"/>
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                           x3="8.09329"
                           xFract="0.99171856"
                           y3="0.07711"
                           yFract="0.00971919"
                           z3="13.26449"
                           zFract="0.45737568"/>
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                           x3="3.98026"
                           xFract="0.32816437"
                           y3="1.62032"
                           yFract="0.20423032"
                           z3="14.01872"
                           zFract="0.48338245"/>
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                           id="a15"
                           x3="5.69916"
                           xFract="0.33524437"
                           y3="3.65532"
                           yFract="0.46072824"
                           z3="14.09596"
                           zFract="0.48604578"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.52089"
                           xFract="0.68025079"
                           y3="1.24022"
                           yFract="0.1563213"
                           z3="14.75156"
                           zFract="0.50865166"/>
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                           x3="8.10352"
                           xFract="0.66503667"
                           y3="3.32942"
                           yFract="0.41965076"
                           z3="14.75698"
                           zFract="0.50883855"/>
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                           id="a18"
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                           xFract="0.00284285"
                           y3="0.96325"
                           yFract="0.12141112"
                           z3="15.50308"
                           zFract="0.53456498"/>
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                           id="a19"
                           x3="2.40294"
                           xFract="0.00752613"
                           y3="2.86835"
                           yFract="0.36153602"
                           z3="15.62108"
                           zFract="0.53863376"/>
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                           id="a20"
                           x3="3.24381"
                           xFract="0.33215305"
                           y3="0.6788"
                           yFract="0.08555813"
                           z3="16.3071"
                           zFract="0.56228856"/>
                     <atom elementType="Cu"
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                           x3="4.82198"
                           xFract="0.32747288"
                           y3="2.65807"
                           yFract="0.33503166"
                           z3="16.21202"
                           zFract="0.55901009"/>
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                           x3="1.65964"
                           xFract="0.00651548"
                           y3="1.96802"
                           yFract="0.24805555"
                           z3="13.26765"
                           zFract="0.45748464"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a25"
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                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a26"
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                           xFract="0.0080825"
                           y3="1.97052"
                           yFract="0.24837065"
                           z3="0.17048"
                           zFract="0.00587836"/>
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                           id="a27"
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                           xFract="0.33787173"
                           y3="3.56107"
                           yFract="0.44884867"
                           z3="0.75574"
                           zFract="0.02605883"/>
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                           id="a28"
                           x3="4.11151"
                           xFract="0.34371183"
                           y3="1.62688"
                           yFract="0.20505717"
                           z3="0.7415"
                           zFract="0.02556782"/>
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                           id="a29"
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                           xFract="0.6552775"
                           y3="3.3779"
                           yFract="0.42576134"
                           z3="1.40077"
                           zFract="0.04830025"/>
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                           x3="6.45256"
                           xFract="0.66657593"
                           y3="1.29215"
                           yFract="0.16286673"
                           z3="1.44357"
                           zFract="0.04977604"/>
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                           id="a31"
                           x3="10.48981"
                           xFract="0.99428133"
                           y3="2.98682"
                           yFract="0.37646836"
                           z3="2.1599"
                           zFract="0.07447597"/>
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                           id="a32"
                           x3="8.85945"
                           xFract="0.99126486"
                           y3="1.01996"
                           yFract="0.12855903"
                           z3="2.23374"
                           zFract="0.07702206"/>
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                           id="a33"
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                           xFract="0.33532237"
                           y3="2.63028"
                           yFract="0.33152892"
                           z3="2.97079"
                           zFract="0.10243644"/>
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                           x3="3.28666"
                           xFract="0.33729363"
                           y3="0.6803"
                           yFract="0.08574719"
                           z3="2.92624"
                           zFract="0.1009003"/>
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                           id="a35"
                           x3="7.29083"
                           xFract="0.67608028"
                           y3="2.22456"
                           yFract="0.28039067"
                           z3="3.63774"
                           zFract="0.12543368"/>
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                           id="a36"
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                           xFract="0.67122021"
                           y3="0.28779"
                           yFract="0.03627397"
                           z3="3.63534"
                           zFract="0.12535093"/>
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                           x3="9.67059"
                           xFract="0.9992136"
                           y3="1.93457"
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                           z3="4.44079"
                           zFract="0.15312382"/>
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                           id="a38"
                           x3="14.54128"
                           xFract="0.99753396"
                           y3="7.91658"
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                           z3="4.36753"
                           zFract="0.15059773"/>
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                           id="a39"
                           x3="4.1043"
                           xFract="0.34001721"
                           y3="1.65469"
                           yFract="0.20856243"
                           z3="5.06902"
                           zFract="0.17478595"/>
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                           id="a40"
                           x3="5.64752"
                           xFract="0.32593978"
                           y3="3.68435"
                           yFract="0.46438728"
                           z3="5.20682"
                           zFract="0.17953746"/>
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                           id="a41"
                           x3="6.42475"
                           xFract="0.65895988"
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                           z3="5.8627"
                           zFract="0.202153"/>
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                           id="a42"
                           x3="8.0950"
                           xFract="0.66228844"
                           y3="3.34624"
                           yFract="0.42177081"
                           z3="5.90701"
                           zFract="0.20368086"/>
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                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65041"
                           xFract="0.65631711"
                           y3="0.41146"
                           yFract="0.05186174"
                           z3="16.81579"
                           zFract="0.57982881"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.30741"
                           xFract="0.66536018"
                           y3="2.35118"
                           yFract="0.29635026"
                           z3="16.85761"
                           zFract="0.58127081"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.27823"
                           xFract="0.01235177"
                           y3="3.8925"
                           yFract="0.49062317"
                           z3="0.11805"
                           zFract="0.00407051"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.73633"
                           xFract="0.02114407"
                           y3="6.81585"
                           yFract="0.85909157"
                           z3="11.16863"
                           zFract="0.38510789"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.14098"
                           xFract="0.99150253"
                           y3="5.03664"
                           yFract="0.63483424"
                           z3="11.0765"
                           zFract="0.38193114"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.02356"
                           xFract="0.32673363"
                           y3="6.58652"
                           yFract="0.83018608"
                           z3="11.82126"
                           zFract="0.40761137"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.46182"
                           xFract="0.32530147"
                           y3="4.68799"
                           yFract="0.59088928"
                           z3="11.83877"
                           zFract="0.40821513"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.52677"
                           xFract="0.66782908"
                           y3="6.26959"
                           yFract="0.79023921"
                           z3="12.57529"
                           zFract="0.43361123"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.86181"
                           xFract="0.65875284"
                           y3="4.32045"
                           yFract="0.54456336"
                           z3="12.4161"
                           zFract="0.42812217"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.31081"
                           xFract="0.98644603"
                           y3="4.07004"
                           yFract="0.51300088"
                           z3="13.26261"
                           zFract="0.45731086"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.37226"
                           xFract="0.34556384"
                           y3="5.6021"
                           yFract="0.70610663"
                           z3="13.99609"
                           zFract="0.48260214"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.78251"
                           xFract="0.32143478"
                           y3="7.56859"
                           yFract="0.95396933"
                           z3="14.00032"
                           zFract="0.48274799"/>
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                           id="a64"
                           x3="9.68108"
                           xFract="0.66337376"
                           y3="5.27802"
                           yFract="0.66525855"
                           z3="14.85124"
                           zFract="0.51208875"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.2534"
                           xFract="0.65923156"
                           y3="7.24479"
                           yFract="0.91315654"
                           z3="14.71767"
                           zFract="0.50748309"/>
                     <atom elementType="Cu"
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                           x3="12.11083"
                           xFract="0.99368498"
                           y3="4.97807"
                           yFract="0.62745189"
                           z3="15.59041"
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                     <atom elementType="Cu"
                           id="a67"
                           x3="13.72885"
                           xFract="0.99706614"
                           y3="6.9262"
                           yFract="0.87300044"
                           z3="15.47434"
                           zFract="0.53357399"/>
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                           id="a68"
                           x3="6.41747"
                           xFract="0.32619209"
                           y3="4.62484"
                           yFract="0.58292965"
                           z3="16.22522"
                           zFract="0.55946524"/>
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                           id="a69"
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                           xFract="0.32369864"
                           y3="6.59461"
                           yFract="0.83120577"
                           z3="16.20881"
                           zFract="0.5588994"/>
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                           xFract="0.00367589"
                           y3="5.93959"
                           yFract="0.74864495"
                           z3="13.29904"
                           zFract="0.45856701"/>
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                           x3="3.23896"
                           xFract="0.00000097"
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                           z3="8.87024"
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                           id="a72"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
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                           id="a73"
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
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                           zFract="0.2803688"/>
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                           id="a74"
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                           xFract="0.00883339"
                           y3="5.90805"
                           yFract="0.74466955"
                           z3="0.10607"
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                           id="a75"
                           x3="8.95143"
                           xFract="0.34474308"
                           y3="7.54432"
                           yFract="0.95091026"
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                           zFract="0.02175695"/>
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                           id="a76"
                           x3="7.28533"
                           xFract="0.34393868"
                           y3="5.51175"
                           yFract="0.69471863"
                           z3="0.75922"
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                           id="a77"
                           x3="11.34896"
                           xFract="0.66832347"
                           y3="7.27166"
                           yFract="0.91654332"
                           z3="1.45223"
                           zFract="0.05007465"/>
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                           id="a78"
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                           xFract="0.66512077"
                           y3="5.29195"
                           yFract="0.66701433"
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                           zFract="0.05142252"/>
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                           id="a79"
                           x3="13.71474"
                           xFract="0.98054125"
                           y3="7.0728"
                           yFract="0.89147837"
                           z3="2.32461"
                           zFract="0.08015537"/>
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                           id="a80"
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                           xFract="0.99505665"
                           y3="5.08628"
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                           z3="2.27163"
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                           xFract="0.33677454"
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                           xFract="0.34799621"
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                           zFract="0.09978207"/>
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               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.54478"
                           xFract="0.01298706"
                           y3="7.88689"
                           yFract="0.99408888"
                           z3="0.14779"
                           zFract="0.00509598"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.39393"
                           xFract="0.00196864"
                           y3="2.91243"
                           yFract="0.36709201"
                           z3="11.03686"
                           zFract="0.3805643"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.89213"
                           xFract="0.98945736"
                           y3="1.07791"
                           yFract="0.13586323"
                           z3="11.00309"
                           zFract="0.37939987"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.9262"
                           xFract="0.32396009"
                           y3="2.82055"
                           yFract="0.35551116"
                           z3="11.81761"
                           zFract="0.40748551"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.24361"
                           xFract="0.33010359"
                           y3="0.69888"
                           yFract="0.08808907"
                           z3="11.83261"
                           zFract="0.40800273"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18211"
                           xFract="0.65808895"
                           y3="2.26983"
                           yFract="0.28609665"
                           z3="12.55702"
                           zFract="0.43298126"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
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                           x3="5.70177"
                           xFract="0.67200525"
                           y3="0.31878"
                           yFract="0.04018005"
                           z3="12.60379"
                           zFract="0.43459395"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.0934"
                           xFract="0.99122091"
                           y3="0.08218"
                           yFract="0.01035823"
                           z3="13.25867"
                           zFract="0.457175"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.97606"
                           xFract="0.32778585"
                           y3="1.61893"
                           yFract="0.20405512"
                           z3="14.01657"
                           zFract="0.48330831"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.70025"
                           xFract="0.33529529"
                           y3="3.65615"
                           yFract="0.46083286"
                           z3="14.09935"
                           zFract="0.48616267"/>
                     <atom elementType="Cu"
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                           xFract="0.6805113"
                           y3="1.23771"
                           yFract="0.15600493"
                           z3="14.75039"
                           zFract="0.50861132"/>
                     <atom elementType="Cu"
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                           xFract="0.66473838"
                           y3="3.33217"
                           yFract="0.41999738"
                           z3="14.7548"
                           zFract="0.50876338"/>
                     <atom elementType="Cu"
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                           x3="0.80778"
                           xFract="0.00275222"
                           y3="0.96203"
                           yFract="0.12125734"
                           z3="15.49666"
                           zFract="0.53434361"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.39939"
                           xFract="0.00775323"
                           y3="2.86175"
                           yFract="0.36070414"
                           z3="15.62282"
                           zFract="0.53869376"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.24241"
                           xFract="0.33189243"
                           y3="0.67967"
                           yFract="0.08566778"
                           z3="16.31154"
                           zFract="0.56244166"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.81881"
                           xFract="0.3269372"
                           y3="2.6595"
                           yFract="0.3352119"
                           z3="16.20865"
                           zFract="0.55889389"/>
                     <atom elementType="Cu"
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                           x3="1.66074"
                           xFract="0.00648092"
                           y3="1.96971"
                           yFract="0.24826856"
                           z3="13.26339"
                           zFract="0.45733775"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a26"
                           x3="1.67669"
                           xFract="0.00854951"
                           y3="1.96873"
                           yFract="0.24814504"
                           z3="0.17344"
                           zFract="0.00598042"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.64092"
                           xFract="0.33822815"
                           y3="3.5544"
                           yFract="0.44800796"
                           z3="0.75387"
                           zFract="0.02599435"/>
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                           id="a28"
                           x3="4.11605"
                           xFract="0.34466878"
                           y3="1.62295"
                           yFract="0.20456182"
                           z3="0.73965"
                           zFract="0.02550403"/>
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                           id="a29"
                           x3="8.06455"
                           xFract="0.65527001"
                           y3="3.37855"
                           yFract="0.42584327"
                           z3="1.39892"
                           zFract="0.04823646"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.45251"
                           xFract="0.66683293"
                           y3="1.28954"
                           yFract="0.16253775"
                           z3="1.4439"
                           zFract="0.04978742"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.49012"
                           xFract="0.99429844"
                           y3="2.98703"
                           yFract="0.37649483"
                           z3="2.15818"
                           zFract="0.07441666"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.86051"
                           xFract="0.99139677"
                           y3="1.01995"
                           yFract="0.12855777"
                           z3="2.23213"
                           zFract="0.07696655"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.8603"
                           xFract="0.33514056"
                           y3="2.62896"
                           yFract="0.33136254"
                           z3="2.97149"
                           zFract="0.10246057"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.2876"
                           xFract="0.33719494"
                           y3="0.68243"
                           yFract="0.08601566"
                           z3="2.92136"
                           zFract="0.10073203"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.29061"
                           xFract="0.67663997"
                           y3="2.21874"
                           yFract="0.2796571"
                           z3="3.63589"
                           zFract="0.12536989"/>
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                           xFract="0.67123429"
                           y3="0.28427"
                           yFract="0.0358303"
                           z3="3.63478"
                           zFract="0.12533162"/>
                     <atom elementType="Cu"
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                           x3="9.66723"
                           xFract="0.99895595"
                           y3="1.93301"
                           yFract="0.24364277"
                           z3="4.44018"
                           zFract="0.15310279"/>
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                           x3="14.53954"
                           xFract="0.99742596"
                           y3="7.91552"
                           yFract="0.9976975"
                           z3="4.36646"
                           zFract="0.15056083"/>
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                           xFract="0.34023497"
                           y3="1.65558"
                           yFract="0.20867461"
                           z3="5.06219"
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                           xFract="0.66191448"
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                     <atom elementType="Cu"
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                           xFract="0.00000048"
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                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           xFract="0.33333382"
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                           yFract="0.08333346"
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                     <atom elementType="Cu"
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                           xFract="0.33333257"
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                     <atom elementType="Cu"
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                           yFract="0.05237599"
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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="9.60943"
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                     <atom elementType="Cu"
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                           yFract="0.91666685"
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                     <atom elementType="Cu"
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                           yFract="0.85849539"
                           z3="11.17115"
                           zFract="0.38519479"/>
                     <atom elementType="Cu"
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                           xFract="0.99084611"
                           y3="5.04108"
                           yFract="0.63539387"
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                           zFract="0.38183011"/>
                     <atom elementType="Cu"
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                           xFract="0.32643074"
                           y3="6.58716"
                           yFract="0.83026675"
                           z3="11.81951"
                           zFract="0.40755102"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.46198"
                           xFract="0.32530812"
                           y3="4.68812"
                           yFract="0.59090567"
                           z3="11.84032"
                           zFract="0.40826858"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.52489"
                           xFract="0.66754548"
                           y3="6.2701"
                           yFract="0.79030349"
                           z3="12.57547"
                           zFract="0.43361744"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.85965"
                           xFract="0.65857381"
                           y3="4.31958"
                           yFract="0.5444537"
                           z3="12.40716"
                           zFract="0.42781391"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.30771"
                           xFract="0.9854602"
                           y3="4.07602"
                           yFract="0.51375462"
                           z3="13.25938"
                           zFract="0.45719949"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.3767"
                           xFract="0.3463461"
                           y3="5.59978"
                           yFract="0.70581421"
                           z3="13.99246"
                           zFract="0.48247697"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.77489"
                           xFract="0.3207065"
                           y3="7.56648"
                           yFract="0.95370338"
                           z3="13.99682"
                           zFract="0.48262731"/>
                     <atom elementType="Cu"
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                           x3="9.67661"
                           xFract="0.66291046"
                           y3="5.27714"
                           yFract="0.66514763"
                           z3="14.85672"
                           zFract="0.5122777"/>
                     <atom elementType="Cu"
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                           x3="11.24371"
                           xFract="0.65811151"
                           y3="7.24403"
                           yFract="0.91306075"
                           z3="14.71531"
                           zFract="0.50740172"/>
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                           x3="12.10442"
                           xFract="0.99261809"
                           y3="4.9808"
                           yFract="0.62779599"
                           z3="15.59119"
                           zFract="0.53760312"/>
                     <atom elementType="Cu"
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                           x3="13.72439"
                           xFract="0.9966313"
                           y3="6.92505"
                           yFract="0.87285549"
                           z3="15.46449"
                           zFract="0.53323435"/>
                     <atom elementType="Cu"
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                           x3="6.41341"
                           xFract="0.32564633"
                           y3="4.62528"
                           yFract="0.58298511"
                           z3="16.22399"
                           zFract="0.55942283"/>
                     <atom elementType="Cu"
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                           x3="7.99662"
                           xFract="0.3227754"
                           y3="6.59278"
                           yFract="0.83097511"
                           z3="16.20642"
                           zFract="0.55881699"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="4.88073"
                           xFract="0.00390724"
                           y3="5.9389"
                           yFract="0.74855798"
                           z3="13.29971"
                           zFract="0.45859011"/>
                     <atom elementType="Cu"
                           id="a71"
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                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s5s6;s3s6;s4s5s7s8;s3s6;s5s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;;s14s18;s14s18s19;s14s15s16s19s20;s6s9s14s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s29s30s31;s27s28s30;s28s33;s29s30s32s33;s30s33s34s35;s31s32s35;;s33s34s36;s33s39;s24s25s35s36s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s26s27s28;;s2s4s50;s50;s4s50s51s52;s51;s52s53;s50s51s53s54;s2s4s8s10s15s51s54s56;s52s53s55s56;s2s51s54;s4s10s17s53s56s57s58;s55s58s60;s15s17s56s57s60;s56s58s62;s17s58s61s62s63;s58s63s64;s61s64s65;s65s66;s15s17s21s48s62;s62s63s64s68;s15s54s57s62;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s38s77;s77s78s79;s76s78;s27s29s33s35s40s76;s77s78s80s81;s29s31s35s37s42s78s81s82s83;s40s82;s31s37s80s83s84;s40s42s81s84s85;s81s83s87;s42s72s73s84s86s87;s72s88s89;s40s44s46s59s71s85;s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.5487"
                           xFract="0.01389669"
                           y3="7.88267"
                           yFract="0.99355698"
                           z3="0.15117"
                           zFract="0.00521252"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.39457"
                           xFract="0.00223927"
                           y3="2.91053"
                           yFract="0.36685253"
                           z3="11.03299"
                           zFract="0.38043086"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.88999"
                           xFract="0.98895914"
                           y3="1.08023"
                           yFract="0.13615565"
                           z3="10.99772"
                           zFract="0.37921471"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.9276"
                           xFract="0.32307019"
                           y3="2.83109"
                           yFract="0.35683965"
                           z3="11.81792"
                           zFract="0.4074962"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.24569"
                           xFract="0.3302919"
                           y3="0.69956"
                           yFract="0.08817478"
                           z3="11.83218"
                           zFract="0.4079879"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17751"
                           xFract="0.65757935"
                           y3="2.26925"
                           yFract="0.28602354"
                           z3="12.5568"
                           zFract="0.43297368"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.70195"
                           xFract="0.67224225"
                           y3="0.31665"
                           yFract="0.03991158"
                           z3="12.60407"
                           zFract="0.4346036"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.09362"
                           xFract="0.99077416"
                           y3="0.08688"
                           yFract="0.01095063"
                           z3="13.25247"
                           zFract="0.45696122"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.97221"
                           xFract="0.32741223"
                           y3="1.61792"
                           yFract="0.20392782"
                           z3="14.01444"
                           zFract="0.48323487"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.70085"
                           xFract="0.33529981"
                           y3="3.65684"
                           yFract="0.46091983"
                           z3="14.10242"
                           zFract="0.48626853"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.52062"
                           xFract="0.68065305"
                           y3="1.2359"
                           yFract="0.1557768"
                           z3="14.74913"
                           zFract="0.50856787"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.10355"
                           xFract="0.66451704"
                           y3="3.33461"
                           yFract="0.42030493"
                           z3="14.75227"
                           zFract="0.50867614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.80595"
                           xFract="0.00265126"
                           y3="0.96079"
                           yFract="0.12110105"
                           z3="15.4903"
                           zFract="0.53412431"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.39587"
                           xFract="0.00794874"
                           y3="2.8555"
                           yFract="0.35991637"
                           z3="15.62413"
                           zFract="0.53873893"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.2406"
                           xFract="0.33159731"
                           y3="0.68038"
                           yFract="0.08575728"
                           z3="16.3158"
                           zFract="0.56258855"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.81565"
                           xFract="0.32639973"
                           y3="2.66096"
                           yFract="0.33539592"
                           z3="16.20519"
                           zFract="0.55877458"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.66129"
                           xFract="0.00630482"
                           y3="1.97213"
                           yFract="0.24857358"
                           z3="13.25907"
                           zFract="0.4571888"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.67892"
                           xFract="0.00906086"
                           y3="1.96639"
                           yFract="0.2478501"
                           z3="0.17587"
                           zFract="0.00606421"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.63827"
                           xFract="0.33857042"
                           y3="3.54776"
                           yFract="0.44717104"
                           z3="0.75149"
                           zFract="0.02591229"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1203"
                           xFract="0.34562824"
                           y3="1.61864"
                           yFract="0.20401857"
                           z3="0.73758"
                           zFract="0.02543265"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.06553"
                           xFract="0.65543641"
                           y3="3.3781"
                           yFract="0.42578655"
                           z3="1.39702"
                           zFract="0.04817094"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.45265"
                           xFract="0.66707912"
                           y3="1.28727"
                           yFract="0.16225164"
                           z3="1.44382"
                           zFract="0.04978466"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.49076"
                           xFract="0.99432907"
                           y3="2.98751"
                           yFract="0.37655533"
                           z3="2.15769"
                           zFract="0.07439977"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.86232"
                           xFract="0.99163442"
                           y3="1.01981"
                           yFract="0.12854012"
                           z3="2.23026"
                           zFract="0.07690207"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.85708"
                           xFract="0.33489012"
                           y3="2.6275"
                           yFract="0.33117852"
                           z3="2.97203"
                           zFract="0.10247919"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.28781"
                           xFract="0.33700509"
                           y3="0.68457"
                           yFract="0.0862854"
                           z3="2.91594"
                           zFract="0.10054514"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.29023"
                           xFract="0.67713452"
                           y3="2.21337"
                           yFract="0.27898025"
                           z3="3.63457"
                           zFract="0.12532438"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.66385"
                           xFract="0.67115195"
                           y3="0.2808"
                           yFract="0.03539293"
                           z3="3.63516"
                           zFract="0.12534472"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.66415"
                           xFract="0.99868045"
                           y3="1.93197"
                           yFract="0.24351169"
                           z3="4.43936"
                           zFract="0.15307451"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.53824"
                           xFract="0.99737532"
                           y3="7.91443"
                           yFract="0.99756011"
                           z3="4.36666"
                           zFract="0.15056773"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.10873"
                           xFract="0.34038179"
                           y3="1.6565"
                           yFract="0.20879057"
                           z3="5.0560"
                           zFract="0.17433701"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.64498"
                           xFract="0.32508663"
                           y3="3.6897"
                           yFract="0.46506161"
                           z3="5.2106"
                           zFract="0.1796678"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.41934"
                           xFract="0.65796204"
                           y3="1.33689"
                           yFract="0.1685059"
                           z3="5.85653"
                           zFract="0.20194025"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.09033"
                           xFract="0.66156046"
                           y3="3.34774"
                           yFract="0.42195988"
                           z3="5.90526"
                           zFract="0.20362052"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64982"
                           xFract="0.65545572"
                           y3="0.41928"
                           yFract="0.05284739"
                           z3="16.80371"
                           zFract="0.57941228"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.31366"
                           xFract="0.6658376"
                           y3="2.3541"
                           yFract="0.29671831"
                           z3="16.85079"
                           zFract="0.58103565"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.28302"
                           xFract="0.01356647"
                           y3="3.88632"
                           yFract="0.48984422"
                           z3="0.11923"
                           zFract="0.00411119"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.7420"
                           xFract="0.02262879"
                           y3="6.80807"
                           yFract="0.85811096"
                           z3="11.17272"
                           zFract="0.38524892"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.13726"
                           xFract="0.99019107"
                           y3="5.04509"
                           yFract="0.63589931"
                           z3="11.07037"
                           zFract="0.38171977"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.02076"
                           xFract="0.32617911"
                           y3="6.58859"
                           yFract="0.83044699"
                           z3="11.81737"
                           zFract="0.40747723"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.46248"
                           xFract="0.3254707"
                           y3="4.68712"
                           yFract="0.59077962"
                           z3="11.84195"
                           zFract="0.40832478"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.52242"
                           xFract="0.66713558"
                           y3="6.27114"
                           yFract="0.79043458"
                           z3="12.57545"
                           zFract="0.43361675"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.85783"
                           xFract="0.65849022"
                           y3="4.31818"
                           yFract="0.54427724"
                           z3="12.39918"
                           zFract="0.42753875"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.30439"
                           xFract="0.9845198"
                           y3="4.08128"
                           yFract="0.51441761"
                           z3="13.25647"
                           zFract="0.45709914"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.38031"
                           xFract="0.34704401"
                           y3="5.59728"
                           yFract="0.7054991"
                           z3="13.9889"
                           zFract="0.48235422"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.76799"
                           xFract="0.32003587"
                           y3="7.56468"
                           yFract="0.9534765"
                           z3="13.99336"
                           zFract="0.482508"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.67234"
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                     <bond atomRefs2="a65 a67" order="S"/>
                     <bond atomRefs2="a65 a66" order="S"/>
                     <bond atomRefs2="a65 a96" order="S"/>
                     <bond atomRefs2="a66 a96" order="S"/>
                     <bond atomRefs2="a66 a67" order="S"/>
                     <bond atomRefs2="a68 a69" order="S"/>
                     <bond atomRefs2="a69 a96" order="S"/>
                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s5s6;s3s6;s4s5s7s8;s3s6;s5s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;;s14s18;s14s18s19;s14s15s16s19s20;s6s9s14s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s29s30s31;s27s28s30;s28s33;s29s30s32s33;s30s33s34s35;s31s32s35;;s33s34s36;s33s39;s24s25s35s36s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s26s27s28;;s2s4s50;s50;s4s50s51s52;s51;s52s53;s50s51s53s54;s2s4s8s10s15s51s54s56;s52s53s55s56;s2s51s54;s4s10s17s53s56s57s58;s55s58s60;s15s17s56s57s60;s56s58s62;s17s58s61s62s63;s58s63s64;s61s64s65;s65s66;s15s17s21s48s62;s62s63s64s68;s15s54s57s62;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s38s77;s77s78s79;s76s78;s27s29s33s35s40s76;s77s78s80s81;s29s31s35s37s42s78s81s82s83;s40s82;s31s37s80s83s84;s40s42s81s84s85;s81s83s87;s42s72s73s84s86s87;s72s88s89;s40s44s46s59s71s85;s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.55276"
                           xFract="0.01486999"
                           y3="7.87799"
                           yFract="0.9929671"
                           z3="0.15469"
                           zFract="0.0053339"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.39593"
                           xFract="0.00251713"
                           y3="2.90944"
                           yFract="0.36671514"
                           z3="11.0293"
                           zFract="0.38030363"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.8876"
                           xFract="0.9885208"
                           y3="1.08165"
                           yFract="0.13633463"
                           z3="10.99283"
                           zFract="0.3790461"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.92796"
                           xFract="0.32212042"
                           y3="2.84095"
                           yFract="0.35808244"
                           z3="11.81841"
                           zFract="0.40751309"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.24807"
                           xFract="0.33055759"
                           y3="0.69984"
                           yFract="0.08821008"
                           z3="11.83147"
                           zFract="0.40796342"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17363"
                           xFract="0.65707901"
                           y3="2.26946"
                           yFract="0.28605001"
                           z3="12.55666"
                           zFract="0.43296885"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.70145"
                           xFract="0.67241545"
                           y3="0.31432"
                           yFract="0.0396179"
                           z3="12.60373"
                           zFract="0.43459188"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.09395"
                           xFract="0.9903783"
                           y3="0.09121"
                           yFract="0.0114964"
                           z3="13.24584"
                           zFract="0.45673261"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.96869"
                           xFract="0.32703701"
                           y3="1.61733"
                           yFract="0.20385345"
                           z3="14.01234"
                           zFract="0.48316246"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.70093"
                           xFract="0.33525221"
                           y3="3.65741"
                           yFract="0.46099167"
                           z3="14.10517"
                           zFract="0.48636335"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.51989"
                           xFract="0.6806718"
                           y3="1.23482"
                           yFract="0.15564067"
                           z3="14.74773"
                           zFract="0.5085196"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.10411"
                           xFract="0.66437344"
                           y3="3.33672"
                           yFract="0.42057088"
                           z3="14.74936"
                           zFract="0.5085758"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.80401"
                           xFract="0.00253872"
                           y3="0.95953"
                           yFract="0.12094224"
                           z3="15.48395"
                           zFract="0.53390535"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.39237"
                           xFract="0.00811445"
                           y3="2.84957"
                           yFract="0.35916893"
                           z3="15.62498"
                           zFract="0.53876824"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.23833"
                           xFract="0.33126151"
                           y3="0.68093"
                           yFract="0.0858266"
                           z3="16.3199"
                           zFract="0.56272992"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.81247"
                           xFract="0.32585173"
                           y3="2.6625"
                           yFract="0.33559003"
                           z3="16.20161"
                           zFract="0.55865114"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.66125"
                           xFract="0.00597721"
                           y3="1.97533"
                           yFract="0.24897692"
                           z3="13.25466"
                           zFract="0.45703673"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.68108"
                           xFract="0.00962608"
                           y3="1.96343"
                           yFract="0.24747701"
                           z3="0.17775"
                           zFract="0.00612904"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.63553"
                           xFract="0.33889957"
                           y3="3.54114"
                           yFract="0.44633663"
                           z3="0.74856"
                           zFract="0.02581126"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.12425"
                           xFract="0.346593"
                           y3="1.61391"
                           yFract="0.20342239"
                           z3="0.73525"
                           zFract="0.02535231"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.06706"
                           xFract="0.65579173"
                           y3="3.37645"
                           yFract="0.42557858"
                           z3="1.39506"
                           zFract="0.04810336"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.45301"
                           xFract="0.66731617"
                           y3="1.28536"
                           yFract="0.16201089"
                           z3="1.44328"
                           zFract="0.04976604"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.49177"
                           xFract="0.99437515"
                           y3="2.98829"
                           yFract="0.37665365"
                           z3="2.1585"
                           zFract="0.07442769"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.86494"
                           xFract="0.99198823"
                           y3="1.01951"
                           yFract="0.12850231"
                           z3="2.22811"
                           zFract="0.07682793"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.85312"
                           xFract="0.33456644"
                           y3="2.62586"
                           yFract="0.33097181"
                           z3="2.97239"
                           zFract="0.10249161"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.28724"
                           xFract="0.3367179"
                           y3="0.68672"
                           yFract="0.08655639"
                           z3="2.90994"
                           zFract="0.10033826"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.28969"
                           xFract="0.67756797"
                           y3="2.20841"
                           yFract="0.27835507"
                           z3="3.6338"
                           zFract="0.12529783"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.65955"
                           xFract="0.6709698"
                           y3="0.27734"
                           yFract="0.03495682"
                           z3="3.63652"
                           zFract="0.12539162"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.66135"
                           xFract="0.99838609"
                           y3="1.93146"
                           yFract="0.24344741"
                           z3="4.43833"
                           zFract="0.153039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.5374"
                           xFract="0.99738553"
                           y3="7.9133"
                           yFract="0.99741769"
                           z3="4.36821"
                           zFract="0.15062117"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.11009"
                           xFract="0.34045597"
                           y3="1.65743"
                           yFract="0.20890779"
                           z3="5.05048"
                           zFract="0.17414667"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.64395"
                           xFract="0.32476683"
                           y3="3.69161"
                           yFract="0.46530235"
                           z3="5.21222"
                           zFract="0.17972366"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.41736"
                           xFract="0.6575471"
                           y3="1.33858"
                           yFract="0.16871891"
                           z3="5.85369"
                           zFract="0.20184232"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.08734"
                           xFract="0.6612265"
                           y3="3.34739"
                           yFract="0.42191576"
                           z3="5.90405"
                           zFract="0.2035788"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64922"
                           xFract="0.65504081"
                           y3="0.42266"
                           yFract="0.05327342"
                           z3="16.79773"
                           zFract="0.57920608"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.31659"
                           xFract="0.66605727"
                           y3="2.35551"
                           yFract="0.29689603"
                           z3="16.84705"
                           zFract="0.58090669"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.28574"
                           xFract="0.01415245"
                           y3="3.88384"
                           yFract="0.48953164"
                           z3="0.11988"
                           zFract="0.00413361"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.74359"
                           xFract="0.02295422"
                           y3="6.80679"
                           yFract="0.85794962"
                           z3="11.17328"
                           zFract="0.38526823"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.13485"
                           xFract="0.98953144"
                           y3="5.04868"
                           yFract="0.6363518"
                           z3="11.06688"
                           zFract="0.38159943"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.02102"
                           xFract="0.32598232"
                           y3="6.59086"
                           yFract="0.83073311"
                           z3="11.81481"
                           zFract="0.40738896"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.46335"
                           xFract="0.32579595"
                           y3="4.68496"
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                     <bond atomRefs2="a66 a96" order="S"/>
                     <bond atomRefs2="a66 a67" order="S"/>
                     <bond atomRefs2="a68 a69" order="S"/>
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                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
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                     <bond atomRefs2="a72 a90" order="S"/>
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                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s5s6;s3s6;s4s5s7s8;s3s6;s5s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;;s14s18;s14s18s19;s14s15s16s19s20;s6s9s14s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s29s30s31;s27s28s30;s28s33;s29s30s32s33;s30s33s34s35;s31s32s35;;s33s34s36;s33s39;s24s25s35s36s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s26s27s28;;s2s4s50;s50;s4s50s51s52;s51;s52s53;s50s51s53s54;s2s4s8s10s15s51s54s56;s52s53s55s56;s2s51s54;s4s10s17s53s56s57s58;s55s58s60;s15s17s56s57s60;s56s58s62;s17s58s61s62s63;s58s63s64;s61s64s65;s65s66;s15s17s21s48s62;s62s63s64s68;s15s54s57s62;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s38s77;s77s78s79;s76s78;s27s29s33s35s40s76;s77s78s80s81;s29s31s35s37s42s78s81s82s83;s40s82;s31s37s80s83s84;s40s42s81s84s85;s81s83s87;s42s72s73s84s86s87;s72s88s89;s40s44s46s59s71s85;s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.55697"
                           xFract="0.01591123"
                           y3="7.87282"
                           yFract="0.99231546"
                           z3="0.15835"
                           zFract="0.0054601"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.39808"
                           xFract="0.00280887"
                           y3="2.90918"
                           yFract="0.36668237"
                           z3="11.0258"
                           zFract="0.38018294"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.88495"
                           xFract="0.98814816"
                           y3="1.0821"
                           yFract="0.13639135"
                           z3="10.98845"
                           zFract="0.37889507"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.92718"
                           xFract="0.32109944"
                           y3="2.85012"
                           yFract="0.35923826"
                           z3="11.8191"
                           zFract="0.40753689"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.25076"
                           xFract="0.33090391"
                           y3="0.6997"
                           yFract="0.08819243"
                           z3="11.83045"
                           zFract="0.40792825"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17048"
                           xFract="0.65658513"
                           y3="2.2705"
                           yFract="0.28618109"
                           z3="12.55658"
                           zFract="0.43296609"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.70023"
                           xFract="0.6725209"
                           y3="0.31178"
                           yFract="0.03929775"
                           z3="12.60275"
                           zFract="0.43455809"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.09438"
                           xFract="0.99003411"
                           y3="0.09515"
                           yFract="0.01199301"
                           z3="13.23872"
                           zFract="0.4564871"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.96551"
                           xFract="0.32666043"
                           y3="1.61717"
                           yFract="0.20383329"
                           z3="14.01027"
                           zFract="0.48309108"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.70043"
                           xFract="0.33514811"
                           y3="3.65783"
                           yFract="0.46104461"
                           z3="14.10757"
                           zFract="0.4864461"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.5187"
                           xFract="0.68055408"
                           y3="1.23453"
                           yFract="0.15560412"
                           z3="14.74616"
                           zFract="0.50846546"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.10508"
                           xFract="0.66431576"
                           y3="3.33848"
                           yFract="0.42079272"
                           z3="14.74605"
                           zFract="0.50846167"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.80192"
                           xFract="0.00241372"
                           y3="0.95821"
                           yFract="0.12077586"
                           z3="15.4776"
                           zFract="0.5336864"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.38887"
                           xFract="0.00824789"
                           y3="2.84396"
                           yFract="0.35846183"
                           z3="15.62533"
                           zFract="0.53878031"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.23553"
                           xFract="0.33087539"
                           y3="0.68133"
                           yFract="0.08587702"
                           z3="16.32384"
                           zFract="0.56286578"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.80925"
                           xFract="0.32529273"
                           y3="2.6641"
                           yFract="0.3357917"
                           z3="16.19788"
                           zFract="0.55852253"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.66059"
                           xFract="0.00548833"
                           y3="1.97937"
                           yFract="0.24948614"
                           z3="13.25013"
                           zFract="0.45688053"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.68321"
                           xFract="0.01025415"
                           y3="1.95981"
                           yFract="0.24702073"
                           z3="0.17903"
                           zFract="0.00617317"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.63271"
                           xFract="0.33921984"
                           y3="3.53451"
                           yFract="0.44550096"
                           z3="0.74505"
                           zFract="0.02569023"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.12786"
                           xFract="0.34756518"
                           y3="1.60869"
                           yFract="0.20276444"
                           z3="0.73261"
                           zFract="0.02526128"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.06919"
                           xFract="0.65635023"
                           y3="3.37352"
                           yFract="0.42520927"
                           z3="1.39302"
                           zFract="0.04803302"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.45361"
                           xFract="0.66754858"
                           y3="1.28379"
                           yFract="0.161813"
                           z3="1.44228"
                           zFract="0.04973156"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.49318"
                           xFract="0.99443937"
                           y3="2.98938"
                           yFract="0.37679103"
                           z3="2.16069"
                           zFract="0.07450321"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.86842"
                           xFract="0.99246438"
                           y3="1.01905"
                           yFract="0.12844433"
                           z3="2.22568"
                           zFract="0.07674414"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.84835"
                           xFract="0.3341629"
                           y3="2.62402"
                           yFract="0.33073989"
                           z3="2.97253"
                           zFract="0.10249644"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.28581"
                           xFract="0.33632551"
                           y3="0.68886"
                           yFract="0.08682612"
                           z3="2.90328"
                           zFract="0.10010861"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.28894"
                           xFract="0.67793415"
                           y3="2.20386"
                           yFract="0.27778158"
                           z3="3.63359"
                           zFract="0.12529059"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.65441"
                           xFract="0.67068694"
                           y3="0.27385"
                           yFract="0.03451693"
                           z3="3.6389"
                           zFract="0.12547368"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.65885"
                           xFract="0.9980713"
                           y3="1.93152"
                           yFract="0.24345497"
                           z3="4.43705"
                           zFract="0.15299486"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.53706"
                           xFract="0.99746252"
                           y3="7.91212"
                           yFract="0.99726895"
                           z3="4.37118"
                           zFract="0.15072358"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.11081"
                           xFract="0.34044909"
                           y3="1.65838"
                           yFract="0.20902753"
                           z3="5.04568"
                           zFract="0.17398116"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.64308"
                           xFract="0.32452125"
                           y3="3.69298"
                           yFract="0.46547503"
                           z3="5.21364"
                           zFract="0.17977262"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.41587"
                           xFract="0.65718966"
                           y3="1.3403"
                           yFract="0.16893571"
                           z3="5.85103"
                           zFract="0.2017506"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.08385"
                           xFract="0.66091145"
                           y3="3.34624"
                           yFract="0.42177081"
                           z3="5.90261"
                           zFract="0.20352914"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64838"
                           xFract="0.65463255"
                           y3="0.42568"
                           yFract="0.05365407"
                           z3="16.79178"
                           zFract="0.57900092"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.31939"
                           xFract="0.66626189"
                           y3="2.35691"
                           yFract="0.29707249"
                           z3="16.84301"
                           zFract="0.58076739"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.2887"
                           xFract="0.01472572"
                           y3="3.88178"
                           yFract="0.48927199"
                           z3="0.12059"
                           zFract="0.00415809"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
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                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s5s6;s3s6;s4s5s7s8;s3s6;s5s9s10;s7s10s12;s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;;s14s18;s14s18s19;s14s15s16s19s20;s6s9s14s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s29s30s31;s27s28s30;s28s33;s29s30s32s33;s30s33s34s35;s31s32s35;;s33s34s36;s33s39;s24s25s35s36s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s26s27s28;;s2s4s50;s50;s4s50s51s52;s51;s52s53;s50s51s53s54;s2s4s8s10s15s51s54s56;s52s53s55s56;s2s51s54;s4s10s17s53s56s57s58;s55s58s60;s15s17s56s57s60;s56s58s62;s17s58s61s62s63;s58s63s64;s61s64s65;s65s66;s15s17s21s48s62;s62s63s64s68;s15s54s57s62;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s38s77;s77s78s79;s76s78;s27s29s33s35s40s76;s77s78s80s81;s29s31s35s37s42s78s81s82s83;s40s82;s31s37s80s83s84;s40s42s81s84s85;s81s83s87;s42s72s73s84s86s87;s72s88s89;s40s44s46s59s71s85;s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.56138"
                           xFract="0.01703464"
                           y3="7.86708"
                           yFract="0.99159197"
                           z3="0.16218"
                           zFract="0.00559216"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.40106"
                           xFract="0.00311235"
                           y3="2.90982"
                           yFract="0.36676304"
                           z3="11.02249"
                           zFract="0.38006881"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.88203"
                           xFract="0.98784301"
                           y3="1.08155"
                           yFract="0.13632203"
                           z3="10.9846"
                           zFract="0.37876232"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.92516"
                           xFract="0.31999793"
                           y3="2.85857"
                           yFract="0.36030332"
                           z3="11.82001"
                           zFract="0.40756826"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.25378"
                           xFract="0.33133334"
                           y3="0.69914"
                           yFract="0.08812185"
                           z3="11.8291"
                           zFract="0.4078817"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16809"
                           xFract="0.65609435"
                           y3="2.27244"
                           yFract="0.28642562"
                           z3="12.55658"
                           zFract="0.43296609"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.69824"
                           xFract="0.67255547"
                           y3="0.3090"
                           yFract="0.03894735"
                           z3="12.60107"
                           zFract="0.43450016"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.09491"
                           xFract="0.98973959"
                           y3="0.09872"
                           yFract="0.01244299"
                           z3="13.23103"
                           zFract="0.45622194"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.96268"
                           xFract="0.32628068"
                           y3="1.61747"
                           yFract="0.2038711"
                           z3="14.00821"
                           zFract="0.48302005"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.69931"
                           xFract="0.33498156"
                           y3="3.65811"
                           yFract="0.4610799"
                           z3="14.10961"
                           zFract="0.48651645"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.51704"
                           xFract="0.68029362"
                           y3="1.23508"
                           yFract="0.15567344"
                           z3="14.74436"
                           zFract="0.50840339"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.10646"
                           xFract="0.66434603"
                           y3="3.33987"
                           yFract="0.42096792"
                           z3="14.74231"
                           zFract="0.50833271"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.79965"
                           xFract="0.00227354"
                           y3="0.95682"
                           yFract="0.12060066"
                           z3="15.47119"
                           zFract="0.53346537"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.38535"
                           xFract="0.00834559"
                           y3="2.83868"
                           yFract="0.35779632"
                           z3="15.62515"
                           zFract="0.5387741"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.23216"
                           xFract="0.330435"
                           y3="0.68157"
                           yFract="0.08590727"
                           z3="16.32763"
                           zFract="0.56299646"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.80595"
                           xFract="0.32471478"
                           y3="2.66579"
                           yFract="0.33600471"
                           z3="16.19399"
                           zFract="0.55838839"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.65927"
                           xFract="0.00482619"
                           y3="1.98432"
                           yFract="0.25011005"
                           z3="13.24542"
                           zFract="0.45671813"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.68535"
                           xFract="0.01095706"
                           y3="1.95546"
                           yFract="0.24647244"
                           z3="0.1797"
                           zFract="0.00619627"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.62983"
                           xFract="0.33953472"
                           y3="3.52786"
                           yFract="0.44466278"
                           z3="0.7409"
                           zFract="0.02554713"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13113"
                           xFract="0.34855083"
                           y3="1.60292"
                           yFract="0.20203717"
                           z3="0.7296"
                           zFract="0.02515749"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.07196"
                           xFract="0.65712792"
                           y3="3.3692"
                           yFract="0.42466476"
                           z3="1.39089"
                           zFract="0.04795957"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.45448"
                           xFract="0.66777904"
                           y3="1.28257"
                           yFract="0.16165923"
                           z3="1.44079"
                           zFract="0.04968018"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.49502"
                           xFract="0.99452241"
                           y3="2.99081"
                           yFract="0.37697127"
                           z3="2.16431"
                           zFract="0.07462803"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.87282"
                           xFract="0.99307331"
                           y3="1.0184"
                           yFract="0.1283624"
                           z3="2.2230"
                           zFract="0.07665173"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.84272"
                           xFract="0.33367533"
                           y3="2.62196"
                           yFract="0.33048024"
                           z3="2.9724"
                           zFract="0.10249195"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.28345"
                           xFract="0.33582332"
                           y3="0.69095"
                           yFract="0.08708955"
                           z3="2.8959"
                           zFract="0.09985414"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.28796"
                           xFract="0.67823461"
                           y3="2.19968"
                           yFract="0.27725471"
                           z3="3.63396"
                           zFract="0.12530334"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.6484"
                           xFract="0.6703037"
                           y3="0.27029"
                           yFract="0.03406822"
                           z3="3.64233"
                           zFract="0.12559195"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.65666"
                           xFract="0.9977353"
                           y3="1.93217"
                           yFract="0.2435369"
                           z3="4.43553"
                           zFract="0.15294245"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.53721"
                           xFract="0.99760608"
                           y3="7.91088"
                           yFract="0.99711266"
                           z3="4.37564"
                           zFract="0.15087737"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.11081"
                           xFract="0.34035028"
                           y3="1.65936"
                           yFract="0.20915105"
                           z3="5.04163"
                           zFract="0.17384151"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.64236"
                           xFract="0.32435368"
                           y3="3.69376"
                           yFract="0.46557334"
                           z3="5.21485"
                           zFract="0.17981435"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.4149"
                           xFract="0.65689441"
                           y3="1.34204"
                           yFract="0.16915502"
                           z3="5.84855"
                           zFract="0.20166509"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.07985"
                           xFract="0.66061813"
                           y3="3.34425"
                           yFract="0.42151998"
                           z3="5.90091"
                           zFract="0.20347053"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
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                     <bond atomRefs2="a77 a78" order="S"/>
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                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
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                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s5s6;s3s6;s4s5s7s8;s3s6;s5s9s10;s7s10s12;s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;;s14s18;s14s18s19;s14s15s16s19s20;s6s9s14s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s29s30s31;s27s28s30;s28s33;s29s30s32s33;s30s33s34s35;s31s32s35;;s33s34s36;s33s39;s24s25s35s36s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s26s27s28;;s2s4s50;s50;s4s50s51s52;s51;s52s53;s50s51s53s54;s2s4s8s10s15s51s54s56;s52s53s55s56;s2s51s54;s4s10s17s53s56s57s58;s55s58s60;s15s17s56s57s60;s56s58s62;s17s58s61s62s63;s58s63s64;s61s64s65;s65s66;s15s17s21s48s62;s62s63s64s68;s15s54s57s62;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s38s77;s77s78s79;s76s78;s27s29s33s35s40s76;s77s78s80s81;s29s31s35s37s42s78s81s82s83;s40s82;s31s37s80s83s84;s40s42s81s84s85;s81s83s87;s42s72s73s84s86s87;s72s88s89;s40s44s46s59s71s85;s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.56603"
                           xFract="0.01825121"
                           y3="7.86071"
                           yFract="0.99078907"
                           z3="0.16618"
                           zFract="0.00573009"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.40492"
                           xFract="0.00342973"
                           y3="2.9114"
                           yFract="0.36696218"
                           z3="11.01936"
                           zFract="0.37996088"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.87882"
                           xFract="0.98760893"
                           y3="1.07994"
                           yFract="0.1361191"
                           z3="10.98132"
                           zFract="0.37864922"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.92177"
                           xFract="0.31880486"
                           y3="2.86625"
                           yFract="0.36127133"
                           z3="11.82115"
                           zFract="0.40760757"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.25714"
                           xFract="0.3318471"
                           y3="0.69816"
                           yFract="0.08799832"
                           z3="11.82737"
                           zFract="0.40782205"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16647"
                           xFract="0.65560388"
                           y3="2.27532"
                           yFract="0.28678862"
                           z3="12.55663"
                           zFract="0.43296781"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.69542"
                           xFract="0.67251273"
                           y3="0.30597"
                           yFract="0.03856544"
                           z3="12.59868"
                           zFract="0.43441775"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.09551"
                           xFract="0.98949303"
                           y3="0.1019"
                           yFract="0.0128438"
                           z3="13.22271"
                           zFract="0.45593506"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.96019"
                           xFract="0.32589251"
                           y3="1.61827"
                           yFract="0.20397194"
                           z3="14.00616"
                           zFract="0.48294936"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.6975"
                           xFract="0.33474392"
                           y3="3.65825"
                           yFract="0.46109755"
                           z3="14.11127"
                           zFract="0.48657368"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.51484"
                           xFract="0.67987572"
                           y3="1.23653"
                           yFract="0.1558562"
                           z3="14.74225"
                           zFract="0.50833064"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.10828"
                           xFract="0.66447298"
                           y3="3.34084"
                           yFract="0.42109018"
                           z3="14.73809"
                           zFract="0.5081872"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.79716"
                           xFract="0.00211426"
                           y3="0.95535"
                           yFract="0.12041537"
                           z3="15.46469"
                           zFract="0.53324125"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.38179"
                           xFract="0.00840608"
                           y3="2.83372"
                           yFract="0.35717115"
                           z3="15.62437"
                           zFract="0.53874721"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.22812"
                           xFract="0.329927"
                           y3="0.68166"
                           yFract="0.08591861"
                           z3="16.33126"
                           zFract="0.56312163"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.80256"
                           xFract="0.32411563"
                           y3="2.66758"
                           yFract="0.33623033"
                           z3="16.18992"
                           zFract="0.55824805"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.65724"
                           xFract="0.00397956"
                           y3="1.99023"
                           yFract="0.25085497"
                           z3="13.24049"
                           zFract="0.45654814"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.68754"
                           xFract="0.01174682"
                           y3="1.95031"
                           yFract="0.24582332"
                           z3="0.17972"
                           zFract="0.00619696"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.62692"
                           xFract="0.33985195"
                           y3="3.52115"
                           yFract="0.44381703"
                           z3="0.73607"
                           zFract="0.02538059"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13401"
                           xFract="0.34955083"
                           y3="1.59653"
                           yFract="0.20123176"
                           z3="0.72614"
                           zFract="0.02503819"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.0754"
                           xFract="0.6581386"
                           y3="3.36339"
                           yFract="0.42393245"
                           z3="1.38863"
                           zFract="0.04788164"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.45566"
                           xFract="0.6680135"
                           y3="1.28169"
                           yFract="0.16154831"
                           z3="1.4388"
                           zFract="0.04961157"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.49731"
                           xFract="0.99462574"
                           y3="2.99259"
                           yFract="0.37719563"
                           z3="2.16945"
                           zFract="0.07480526"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.87819"
                           xFract="0.99382421"
                           y3="1.01753"
                           yFract="0.12825274"
                           z3="2.22006"
                           zFract="0.07655036"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.83615"
                           xFract="0.33309487"
                           y3="2.61967"
                           yFract="0.3301916"
                           z3="2.97196"
                           zFract="0.10247678"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.28007"
                           xFract="0.3352012"
                           y3="0.69298"
                           yFract="0.08734542"
                           z3="2.88772"
                           zFract="0.09957208"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.28674"
                           xFract="0.67847014"
                           y3="2.19585"
                           yFract="0.27677197"
                           z3="3.63493"
                           zFract="0.12533679"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.64148"
                           xFract="0.66982018"
                           y3="0.26661"
                           yFract="0.03360438"
                           z3="3.64684"
                           zFract="0.12574746"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.65479"
                           xFract="0.99737428"
                           y3="1.93346"
                           yFract="0.24369949"
                           z3="4.43373"
                           zFract="0.15288038"/>
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                     <bond atomRefs2="a78 a80" order="S"/>
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                     <bond atomRefs2="a79 a80" order="S"/>
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                     <bond atomRefs2="a83 a84" order="S"/>
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                     <bond atomRefs2="a84 a89" order="S"/>
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                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
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                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
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                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
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                     <bond atomRefs2="a91 a93" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.57096"
                           xFract="0.01957497"
                           y3="7.85362"
                           yFract="0.98989543"
                           z3="0.17035"
                           zFract="0.00587387"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.40973"
                           xFract="0.0037646"
                           y3="2.91397"
                           yFract="0.36728611"
                           z3="11.01644"
                           zFract="0.3798602"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.87534"
                           xFract="0.98745343"
                           y3="1.07722"
                           yFract="0.13577626"
                           z3="10.97864"
                           zFract="0.37855681"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.91689"
                           xFract="0.31751148"
                           y3="2.8731"
                           yFract="0.36213473"
                           z3="11.82256"
                           zFract="0.40765619"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.26086"
                           xFract="0.3324497"
                           y3="0.69674"
                           yFract="0.08781934"
                           z3="11.82525"
                           zFract="0.40774895"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16565"
                           xFract="0.65510936"
                           y3="2.27922"
                           yFract="0.28728019"
                           z3="12.55674"
                           zFract="0.43297161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.69173"
                           xFract="0.67239079"
                           y3="0.30266"
                           yFract="0.03814824"
                           z3="12.59551"
                           zFract="0.43430844"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.09618"
                           xFract="0.98929445"
                           y3="0.10469"
                           yFract="0.01319546"
                           z3="13.21368"
                           zFract="0.45562369"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.95806"
                           xFract="0.32549636"
                           y3="1.61959"
                           yFract="0.20413831"
                           z3="14.00411"
                           zFract="0.48287868"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.69494"
                           xFract="0.33442978"
                           y3="3.65823"
                           yFract="0.46109503"
                           z3="14.11252"
                           zFract="0.48661679"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.51205"
                           xFract="0.67928815"
                           y3="1.23894"
                           yFract="0.15615997"
                           z3="14.73977"
                           zFract="0.50824513"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.11056"
                           xFract="0.66470212"
                           y3="3.34136"
                           yFract="0.42115572"
                           z3="14.73336"
                           zFract="0.5080241"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.79439"
                           xFract="0.00193351"
                           y3="0.95375"
                           yFract="0.12021371"
                           z3="15.45806"
                           zFract="0.53301264"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.37817"
                           xFract="0.00842488"
                           y3="2.8291"
                           yFract="0.35658883"
                           z3="15.62293"
                           zFract="0.53869755"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.22335"
                           xFract="0.32934296"
                           y3="0.68161"
                           yFract="0.08591231"
                           z3="16.33475"
                           zFract="0.56324197"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.79902"
                           xFract="0.32348788"
                           y3="2.66947"
                           yFract="0.33646855"
                           z3="16.18563"
                           zFract="0.55810013"/>
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                           id="a22"
                           x3="1.65446"
                           xFract="0.00293342"
                           y3="1.9972"
                           yFract="0.25173349"
                           z3="13.23528"
                           zFract="0.45636849"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.68984"
                           xFract="0.01263688"
                           y3="1.9443"
                           yFract="0.2450658"
                           z3="0.17906"
                           zFract="0.00617421"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.6240"
                           xFract="0.340176"
                           y3="3.51436"
                           yFract="0.44296119"
                           z3="0.73051"
                           zFract="0.02518887"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13649"
                           xFract="0.35057101"
                           y3="1.58945"
                           yFract="0.20033937"
                           z3="0.72217"
                           zFract="0.0249013"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.07958"
                           xFract="0.659402"
                           y3="3.35598"
                           yFract="0.42299847"
                           z3="1.38624"
                           zFract="0.04779923"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.4572"
                           xFract="0.66825814"
                           y3="1.28115"
                           yFract="0.16148025"
                           z3="1.43629"
                           zFract="0.04952502"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.5001"
                           xFract="0.99475047"
                           y3="2.99477"
                           yFract="0.37747041"
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                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.57622"
                           xFract="0.02101914"
                           y3="7.84574"
                           yFract="0.98890221"
                           z3="0.17468"
                           zFract="0.00602318"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="2.41555"
                           xFract="0.00411732"
                           y3="2.9176"
                           yFract="0.36774365"
                           z3="11.01373"
                           zFract="0.37976675"/>
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                           x3="8.87158"
                           xFract="0.98738032"
                           y3="1.07334"
                           yFract="0.13528721"
                           z3="10.97658"
                           zFract="0.37848578"/>
                     <atom elementType="Cu"
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                           x3="4.91036"
                           xFract="0.31610508"
                           y3="2.87905"
                           yFract="0.36288469"
                           z3="11.82426"
                           zFract="0.40771481"/>
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                           x3="3.26494"
                           xFract="0.33314011"
                           y3="0.69489"
                           yFract="0.08758616"
                           z3="11.82268"
                           zFract="0.40766033"/>
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                           y3="2.2842"
                           yFract="0.28790789"
                           z3="12.5569"
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                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
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                           xFract="0.67217853"
                           y3="0.29907"
                           yFract="0.03769574"
                           z3="12.59154"
                           zFract="0.43417155"/>
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                           y3="0.10706"
                           yFract="0.01349419"
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                           y3="1.62149"
                           yFract="0.20437779"
                           z3="14.00205"
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                           xFract="0.33402704"
                           y3="3.65806"
                           yFract="0.4610736"
                           z3="14.11334"
                           zFract="0.48664506"/>
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                           x3="6.50862"
                           xFract="0.67851567"
                           y3="1.2424"
                           yFract="0.15659608"
                           z3="14.73682"
                           zFract="0.50814341"/>
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                           x3="8.11333"
                           xFract="0.66504118"
                           y3="3.34139"
                           yFract="0.4211595"
                           z3="14.72808"
                           zFract="0.50784204"/>
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                           x3="0.7913"
                           xFract="0.00172736"
                           y3="0.95201"
                           yFract="0.11999439"
                           z3="15.45124"
                           zFract="0.53277747"/>
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                           xFract="0.00839828"
                           y3="2.82482"
                           yFract="0.35604936"
                           z3="15.62076"
                           zFract="0.53862273"/>
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                           xFract="0.32866706"
                           y3="0.68143"
                           yFract="0.08588962"
                           z3="16.33807"
                           zFract="0.56335645"/>
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                           x3="4.79532"
                           xFract="0.32282826"
                           y3="2.67148"
                           yFract="0.3367219"
                           z3="16.18109"
                           zFract="0.55794359"/>
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                           xFract="0.00167532"
                           y3="2.00528"
                           yFract="0.25275192"
                           z3="13.22973"
                           zFract="0.45617712"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.30585662"/>
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                           xFract="0.66666692"
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                     <atomArray count="96" elementType="Cu"/>
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                           yFract="0.42047004"
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                           yFract="0.03667983"
                           z3="12.58101"
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                           xFract="0.9889813"
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                           yFract="0.15789684"
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                           xFract="0.00122557"
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                           xFract="0.00818859"
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                           yFract="0.35511664"
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                           xFract="0.32697122"
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                           yFract="0.08581273"
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                           xFract="0.32138495"
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                           yFract="0.33728027"
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                           yFract="0.25523749"
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="8.87024"
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                           yFract="0.24204707"
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                           xFract="0.34127692"
                           y3="3.49335"
                           yFract="0.44031303"
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                           yFract="0.1970446"
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                           xFract="0.99526612"
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                           xFract="0.67873459"
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                           zFract="0.35683295"/>
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                           xFract="0.00529536"
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                           yFract="0.36998218"
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                           z3="11.83134"
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                           xFract="0.67095275"
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                           yFract="0.03611894"
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                           yFract="0.0140513"
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                           xFract="0.32372994"
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                           yFract="0.20558529"
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                           xFract="0.33218765"
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                           yFract="0.15877788"
                           z3="14.72415"
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                           xFract="0.66678357"
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                           yFract="0.42072591"
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                           xFract="0.00799474"
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                           yFract="0.35473221"
                           z3="15.60902"
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                           xFract="0.32592007"
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                           yFract="0.08576358"
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                           xFract="0.32059384"
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                           xFract="0.9965223"
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                           xFract="0.0000"
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                           xFract="0.6666669"
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                           xFract="0.01754371"
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                           yFract="0.19571485"
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.60166"
                           xFract="0.0282578"
                           y3="7.80511"
                           yFract="0.98378107"
                           z3="0.19306"
                           zFract="0.00665694"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.44983"
                           xFract="0.00572001"
                           y3="2.94369"
                           yFract="0.37103212"
                           z3="11.00524"
                           zFract="0.37947401"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.85461"
                           xFract="0.98808073"
                           y3="1.04561"
                           yFract="0.13179203"
                           z3="10.9755"
                           zFract="0.37844854"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.86501"
                           xFract="0.30923702"
                           y3="2.89162"
                           yFract="0.36446905"
                           z3="11.83444"
                           zFract="0.40806583"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2847"
                           xFract="0.33669765"
                           y3="0.68381"
                           yFract="0.0861896"
                           z3="11.80727"
                           zFract="0.40712897"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17417"
                           xFract="0.65247302"
                           y3="2.3158"
                           yFract="0.29189085"
                           z3="12.55767"
                           zFract="0.43300367"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.65806"
                           xFract="0.67032801"
                           y3="0.28188"
                           yFract="0.03552906"
                           z3="12.56694"
                           zFract="0.43332332"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.09967"
                           xFract="0.98899541"
                           y3="0.11193"
                           yFract="0.01410802"
                           z3="13.15561"
                           zFract="0.45362137"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.95282"
                           xFract="0.32322681"
                           y3="1.63568"
                           yFract="0.20616635"
                           z3="13.99339"
                           zFract="0.48250904"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.66788"
                           xFract="0.33132795"
                           y3="3.65585"
                           yFract="0.46079505"
                           z3="14.11155"
                           zFract="0.48658334"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.48718"
                           xFract="0.67329158"
                           y3="1.26795"
                           yFract="0.15981648"
                           z3="14.71833"
                           zFract="0.50750585"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.12934"
                           xFract="0.66761833"
                           y3="3.33544"
                           yFract="0.42040954"
                           z3="14.70072"
                           zFract="0.50689863"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.77461"
                           xFract="0.00057976"
                           y3="0.94295"
                           yFract="0.11885244"
                           z3="15.42124"
                           zFract="0.53174304"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.35846"
                           xFract="0.00773419"
                           y3="2.81181"
                           yFract="0.35440954"
                           z3="15.60306"
                           zFract="0.53801241"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.18458"
                           xFract="0.32471129"
                           y3="0.68006"
                           yFract="0.08571694"
                           z3="16.34926"
                           zFract="0.56374229"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.77809"
                           xFract="0.31975257"
                           y3="2.68088"
                           yFract="0.3379067"
                           z3="16.16034"
                           zFract="0.5572281"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.72496"
                           xFract="0.99433819"
                           y3="2.04951"
                           yFract="0.25832681"
                           z3="13.20305"
                           zFract="0.45525716"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.70583"
                           xFract="0.01918948"
                           y3="1.8989"
                           yFract="0.23934344"
                           z3="0.16436"
                           zFract="0.00566733"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.61147"
                           xFract="0.34221729"
                           y3="3.47877"
                           yFract="0.43847532"
                           z3="0.69077"
                           zFract="0.02381859"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14129"
                           xFract="0.35602402"
                           y3="1.54125"
                           yFract="0.19426409"
                           z3="0.69127"
                           zFract="0.02383583"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.11253"
                           xFract="0.66998815"
                           y3="3.29135"
                           yFract="0.4148523"
                           z3="1.37144"
                           zFract="0.04728891"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.47209"
                           xFract="0.66992256"
                           y3="1.28288"
                           yFract="0.16169831"
                           z3="1.41586"
                           zFract="0.04882057"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.52234"
                           xFract="0.99572033"
                           y3="3.01239"
                           yFract="0.37969129"
                           z3="2.23549"
                           zFract="0.0770824"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.83611"
                           xFract="0.00187264"
                           y3="1.00545"
                           yFract="0.12673014"
                           z3="2.19908"
                           zFract="0.07582694"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.77498"
                           xFract="0.32743627"
                           y3="2.60087"
                           yFract="0.32782199"
                           z3="2.95929"
                           zFract="0.1020399"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.23278"
                           xFract="0.32866126"
                           y3="0.69992"
                           yFract="0.08822016"
                           z3="2.81772"
                           zFract="0.0971584"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.27184"
                           xFract="0.67845616"
                           y3="2.17774"
                           yFract="0.27448933"
                           z3="3.65402"
                           zFract="0.12599504"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.5803"
                           xFract="0.66511121"
                           y3="0.23838"
                           yFract="0.03004618"
                           z3="3.69706"
                           zFract="0.12747911"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.65229"
                           xFract="0.99477256"
                           y3="1.9562"
                           yFract="0.24656572"
                           z3="4.41658"
                           zFract="0.15228903"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.45611"
                           xFract="0.00076308"
                           y3="7.89952"
                           yFract="0.99568081"
                           z3="4.45382"
                           zFract="0.15357311"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.0826"
                           xFract="0.33605169"
                           y3="1.66744"
                           yFract="0.21016948"
                           z3="5.04129"
                           zFract="0.17382979"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.64096"
                           xFract="0.32567414"
                           y3="3.67895"
                           yFract="0.46370664"
                           z3="5.21495"
                           zFract="0.17981779"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.42414"
                           xFract="0.65689105"
                           y3="1.35339"
                           yFract="0.17058561"
                           z3="5.83901"
                           zFract="0.20133614"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.03486"
                           xFract="0.65929808"
                           y3="3.30224"
                           yFract="0.41622491"
                           z3="5.88099"
                           zFract="0.20278366"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.6284"
                           xFract="0.6514058"
                           y3="0.43321"
                           yFract="0.05460318"
                           z3="16.74102"
                           zFract="0.57725065"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.33628"
                           xFract="0.66722748"
                           y3="2.36802"
                           yFract="0.29847283"
                           z3="16.79341"
                           zFract="0.57905712"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.32245"
                           xFract="0.01897844"
                           y3="3.88094"
                           yFract="0.48916611"
                           z3="0.13096"
                           zFract="0.00451566"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.71068"
                           xFract="0.0108494"
                           y3="6.88653"
                           yFract="0.8680003"
                           z3="11.12226"
                           zFract="0.383509"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.09358"
                           xFract="0.98322573"
                           y3="5.06067"
                           yFract="0.63786306"
                           z3="11.02155"
                           zFract="0.3800364"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.08379"
                           xFract="0.32719307"
                           y3="6.65573"
                           yFract="0.83890953"
                           z3="11.7636"
                           zFract="0.40562318"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.49236"
                           xFract="0.3364975"
                           y3="4.61436"
                           yFract="0.58160872"
                           z3="11.85828"
                           zFract="0.40888786"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.45074"
                           xFract="0.65364092"
                           y3="6.31718"
                           yFract="0.79623761"
                           z3="12.55834"
                           zFract="0.43302678"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.8651"
                           xFract="0.66425432"
                           y3="4.26992"
                           yFract="0.5381944"
                           z3="12.38841"
                           zFract="0.42716738"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.25109"
                           xFract="0.97718722"
                           y3="4.08872"
                           yFract="0.51535537"
                           z3="13.24987"
                           zFract="0.45687157"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.3577"
                           xFract="0.3481601"
                           y3="5.55852"
                           yFract="0.70061367"
                           z3="13.95037"
                           zFract="0.48102566"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.74533"
                           xFract="0.31658302"
                           y3="7.57117"
                           yFract="0.95429452"
                           z3="13.95968"
                           zFract="0.48134668"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.63549"
                           xFract="0.66234564"
                           y3="5.23238"
                           yFract="0.65950594"
                           z3="14.89161"
                           zFract="0.51348075"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.1155"
                           xFract="0.64317342"
                           y3="7.23515"
                           yFract="0.91194149"
                           z3="14.72481"
                           zFract="0.50772929"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="11.98292"
                           xFract="0.97477476"
                           y3="5.00895"
                           yFract="0.63134411"
                           z3="15.60419"
                           zFract="0.53805137"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="13.67025"
                           xFract="0.99304283"
                           y3="6.89433"
                           yFract="0.86898344"
                           z3="15.33333"
                           zFract="0.52871179"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.38281"
                           xFract="0.320256"
                           y3="4.64126"
                           yFract="0.58499928"
                           z3="16.22236"
                           zFract="0.55936663"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.86465"
                           xFract="0.30922328"
                           y3="6.56555"
                           yFract="0.82754296"
                           z3="16.19247"
                           zFract="0.55833598"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="4.87696"
                           xFract="0.00444194"
                           y3="5.92898"
                           yFract="0.74730763"
                           z3="13.33162"
                           zFract="0.45969041"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="4.94315"
                           xFract="0.01828913"
                           y3="5.87272"
                           yFract="0.74021644"
                           z3="0.12966"
                           zFract="0.00447083"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="9.01326"
                           xFract="0.3619138"
                           y3="7.44976"
                           yFract="0.93899162"
                           z3="0.5237"
                           zFract="0.01805781"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="7.24584"
                           xFract="0.34107345"
                           y3="5.4918"
                           yFract="0.69220407"
                           z3="0.76469"
                           zFract="0.02636744"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="11.35926"
                           xFract="0.67214156"
                           y3="7.24641"
                           yFract="0.91336073"
                           z3="1.39921"
                           zFract="0.04824646"/>
                     <atom elementType="Cu"
                           id="a78"
                           x3="9.73844"
                           xFract="0.67264261"
                           y3="5.25635"
                           yFract="0.66252719"
                           z3="1.49017"
                           zFract="0.05138287"/>
                     <atom elementType="Cu"
                           id="a79"
                           x3="13.77172"
                           xFract="0.99319256"
                           y3="7.01712"
                           yFract="0.88446029"
                           z3="2.26462"
                           zFract="0.07808684"/>
                     <atom elementType="Cu"
                           id="a80"
                           x3="12.24512"
                           xFract="0.99693095"
                           y3="5.11035"
                           yFract="0.64412489"
                           z3="2.31019"
                           zFract="0.07965815"/>
                     <atom elementType="Cu"
                           id="a81"
                           x3="7.9606"
                           xFract="0.3273215"
                           y3="6.50358"
                           yFract="0.81973206"
                           z3="2.93052"
                           zFract="0.10104788"/>
                     <atom elementType="Cu"
                           id="a82"
                           x3="6.43593"
                           xFract="0.35824728"
                           y3="4.32955"
                           yFract="0.54571035"
                           z3="2.9136"
                           zFract="0.10046446"/>
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               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.60929"
                           xFract="0.03045749"
                           y3="7.79264"
                           yFract="0.98220931"
                           z3="0.19756"
                           zFract="0.00681211"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.46109"
                           xFract="0.00615266"
                           y3="2.95319"
                           yFract="0.37222953"
                           z3="11.0038"
                           zFract="0.37942435"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.85023"
                           xFract="0.98853404"
                           y3="1.03575"
                           yFract="0.13054925"
                           z3="10.97716"
                           zFract="0.37850577"/>
                     <atom elementType="Cu"
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                           x3="4.84847"
                           xFract="0.30722464"
                           y3="2.89132"
                           yFract="0.36443124"
                           z3="11.83792"
                           zFract="0.40818582"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.29027"
                           xFract="0.33772433"
                           y3="0.68045"
                           yFract="0.0857661"
                           z3="11.80203"
                           zFract="0.40694829"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17842"
                           xFract="0.65190887"
                           y3="2.3266"
                           yFract="0.29325212"
                           z3="12.55776"
                           zFract="0.43300678"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
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                           x3="5.64815"
                           xFract="0.66959219"
                           y3="0.27704"
                           yFract="0.03491901"
                           z3="12.55865"
                           zFract="0.43303747"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.10012"
                           xFract="0.98906106"
                           y3="0.11183"
                           yFract="0.01409541"
                           z3="13.14132"
                           zFract="0.45312863"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.95285"
                           xFract="0.32269206"
                           y3="1.64102"
                           yFract="0.20683942"
                           z3="13.99105"
                           zFract="0.48242835"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.6591"
                           xFract="0.33033138"
                           y3="3.65498"
                           yFract="0.46068539"
                           z3="14.10967"
                           zFract="0.48651851"/>
                     <atom elementType="Cu"
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                           xFract="0.67140226"
                           y3="1.27744"
                           yFract="0.16101263"
                           z3="14.71156"
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                     <atom elementType="Cu"
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                           xFract="0.6685724"
                           y3="3.3322"
                           yFract="0.42000116"
                           z3="14.69234"
                           zFract="0.50660968"/>
                     <atom elementType="Cu"
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                           xFract="0.00019451"
                           y3="0.94001"
                           yFract="0.11848187"
                           z3="15.41291"
                           zFract="0.53145581"/>
                     <atom elementType="Cu"
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                           x3="2.35413"
                           xFract="0.00740213"
                           y3="2.8098"
                           yFract="0.35415619"
                           z3="15.59598"
                           zFract="0.53776828"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.17316"
                           xFract="0.32333222"
                           y3="0.67975"
                           yFract="0.08567787"
                           z3="16.35133"
                           zFract="0.56381367"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.77307"
                           xFract="0.3188644"
                           y3="2.68354"
                           yFract="0.33824198"
                           z3="16.15456"
                           zFract="0.5570288"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.71684"
                           xFract="0.99193883"
                           y3="2.06336"
                           yFract="0.26007251"
                           z3="13.19506"
                           zFract="0.45498165"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
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                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.71057"
                           xFract="0.02102923"
                           y3="1.88646"
                           yFract="0.23777546"
                           z3="0.15894"
                           zFract="0.00548044"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.61001"
                           xFract="0.34278316"
                           y3="3.47137"
                           yFract="0.4375426"
                           z3="0.68045"
                           zFract="0.02346274"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14045"
                           xFract="0.35717467"
                           y3="1.52881"
                           yFract="0.19269611"
                           z3="0.68224"
                           zFract="0.02352446"/>
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                           id="a29"
                           x3="8.12158"
                           xFract="0.67300047"
                           y3="3.27256"
                           yFract="0.41248395"
                           z3="1.36782"
                           zFract="0.04716409"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.47684"
                           xFract="0.67041136"
                           y3="1.28385"
                           yFract="0.16182057"
                           z3="1.4103"
                           zFract="0.04862885"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.5284"
                           xFract="0.99596556"
                           y3="3.01738"
                           yFract="0.38032024"
                           z3="2.2523"
                           zFract="0.07766203"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.84915"
                           xFract="0.00384503"
                           y3="1.00186"
                           yFract="0.12627764"
                           z3="2.19563"
                           zFract="0.07570798"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.76139"
                           xFract="0.32614314"
                           y3="2.59705"
                           yFract="0.3273405"
                           z3="2.95493"
                           zFract="0.10188957"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.21971"
                           xFract="0.32711875"
                           y3="0.69921"
                           yFract="0.08813067"
                           z3="2.80225"
                           zFract="0.09662497"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.26773"
                           xFract="0.67821882"
                           y3="2.17506"
                           yFract="0.27415153"
                           z3="3.65933"
                           zFract="0.12617813"/>
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                           xFract="0.66410164"
                           y3="0.23225"
                           yFract="0.02927353"
                           z3="3.70889"
                           zFract="0.12788702"/>
                     <atom elementType="Cu"
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                           xFract="0.99430785"
                           y3="1.96256"
                           yFract="0.24736735"
                           z3="4.41269"
                           zFract="0.1521549"/>
                     <atom elementType="Cu"
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                           xFract="0.00153674"
                           y3="7.89742"
                           yFract="0.99541612"
                           z3="4.47177"
                           zFract="0.15419205"/>
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                           xFract="0.33475482"
                           y3="1.66885"
                           yFract="0.2103472"
                           z3="5.04635"
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                     <atom elementType="Cu"
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                           xFract="0.0000005"
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                     <atom elementType="Cu"
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                           xFract="0.00000048"
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                           zFract="0.22939247"/>
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                           xFract="0.33333382"
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                           yFract="0.08333346"
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                     <atom elementType="Cu"
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                           y3="2.6446"
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                     <atom elementType="Cu"
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                           xFract="0.65097736"
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                           yFract="0.05438386"
                           z3="16.73389"
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                     <atom elementType="Cu"
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                           xFract="0.66721419"
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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="9.60943"
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                     <atom elementType="Cu"
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                           xFract="0.66666613"
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                           yFract="0.91666685"
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                     <atom elementType="Cu"
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                           y3="5.28919"
                           yFract="0.66666645"
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                     <atom elementType="Cu"
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                           xFract="0.00766716"
                           y3="6.90616"
                           yFract="0.87047453"
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                           zFract="0.38305833"/>
                     <atom elementType="Cu"
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                           xFract="0.98250799"
                           y3="5.05957"
                           yFract="0.63772441"
                           z3="11.01538"
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                     <atom elementType="Cu"
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                           xFract="0.32766832"
                           y3="6.6682"
                           yFract="0.84048129"
                           z3="11.75385"
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                     <atom elementType="Cu"
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                           x3="6.49804"
                           xFract="0.33843217"
                           y3="4.60213"
                           yFract="0.58006721"
                           z3="11.85883"
                           zFract="0.40890682"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.43766"
                           xFract="0.65118664"
                           y3="6.3255"
                           yFract="0.79728629"
                           z3="12.55461"
                           zFract="0.43289816"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.86934"
                           xFract="0.66560781"
                           y3="4.26169"
                           yFract="0.53715706"
                           z3="12.39631"
                           zFract="0.42743979"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.24287"
                           xFract="0.97659458"
                           y3="4.08453"
                           yFract="0.51482725"
                           z3="13.2522"
                           zFract="0.45695191"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.34805"
                           xFract="0.34747556"
                           y3="5.55349"
                           yFract="0.69997967"
                           z3="13.94536"
                           zFract="0.48085291"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.74832"
                           xFract="0.31654995"
                           y3="7.57516"
                           yFract="0.95479744"
                           z3="13.95649"
                           zFract="0.48123668"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.63153"
                           xFract="0.6626552"
                           y3="5.22446"
                           yFract="0.65850768"
                           z3="14.89273"
                           zFract="0.51351937"/>
                     <atom elementType="Cu"
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                           x3="11.10055"
                           xFract="0.64138362"
                           y3="7.23459"
                           yFract="0.9118709"
                           z3="14.73004"
                           zFract="0.50790962"/>
                     <atom elementType="Cu"
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                           x3="11.9651"
                           xFract="0.97233709"
                           y3="5.0113"
                           yFract="0.63164031"
                           z3="15.60647"
                           zFract="0.53812999"/>
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                           x3="13.66402"
                           xFract="0.99268082"
                           y3="6.89029"
                           yFract="0.86847423"
                           z3="15.31845"
                           zFract="0.52819871"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.38061"
                           xFract="0.3197544"
                           y3="4.64354"
                           yFract="0.58528666"
                           z3="16.22326"
                           zFract="0.55939766"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.84802"
                           xFract="0.3074801"
                           y3="6.56247"
                           yFract="0.82715474"
                           z3="16.1921"
                           zFract="0.55832322"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="4.87331"
                           xFract="0.00419688"
                           y3="5.92694"
                           yFract="0.74705051"
                           z3="13.3346"
                           zFract="0.45979316"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s6;s3s6;s4s5s7s8;s3s6;s5s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;;s14s18;s14s18s19;s14s15s16s19s20;s7s10s13s17;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s26;s27s28s30;s28s32s33;s29s30s33;s30s33s34s35;s31s35;;s33s34s36;s33s39;s24s25s35s36s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s26s27s28;;s2s4s50;s50;s4s50s51s52;s51;s52s53;s50s51s53s54;s2s4s8s10s15s51s54s56;s52s53s55s56;s2s51s54;s4s10s17s22s53s56s57s58;s22s55s58s60;s15s17s56s57s60;s56s58s62;s17s61s62s63;s58s63s64;s61s64s65;s65s66;s15s17s21s48s62;s62s63s64s68;s15s54s57s62;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s77;s77s78s79;s38s76s78;s27s29s33s35s40s76s81;s77s78s80s81;s29s31s35s37s42s78s81s82s83;s38s40;s31s37s80s83s84;s38s40s42s81s84s85;s38s81s83s87;s42s72s73s84s86s87;s72s83s88s89;s40s44s46s59s71s85;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.61742"
                           xFract="0.03279455"
                           y3="7.77942"
                           yFract="0.98054302"
                           z3="0.20178"
                           zFract="0.00695762"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.47322"
                           xFract="0.00658183"
                           y3="2.96379"
                           yFract="0.37356559"
                           z3="11.00267"
                           zFract="0.37938539"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.84602"
                           xFract="0.98910212"
                           y3="1.02496"
                           yFract="0.12918924"
                           z3="10.97958"
                           zFract="0.37858922"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.82996"
                           xFract="0.30513131"
                           y3="2.88941"
                           yFract="0.36419049"
                           z3="11.84176"
                           zFract="0.40831823"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.29591"
                           xFract="0.33875965"
                           y3="0.67709"
                           yFract="0.08534259"
                           z3="11.79625"
                           zFract="0.40674899"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18341"
                           xFract="0.65134031"
                           y3="2.33835"
                           yFract="0.29473313"
                           z3="12.55775"
                           zFract="0.43300643"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.63731"
                           xFract="0.6687506"
                           y3="0.27211"
                           yFract="0.03429762"
                           z3="12.54968"
                           zFract="0.43272817"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.10035"
                           xFract="0.98916106"
                           y3="0.11112"
                           yFract="0.01400592"
                           z3="13.12638"
                           zFract="0.45261348"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.95321"
                           xFract="0.32212848"
                           y3="1.64705"
                           yFract="0.20759946"
                           z3="13.98862"
                           zFract="0.48234456"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.64915"
                           xFract="0.32919838"
                           y3="3.65403"
                           yFract="0.46056565"
                           z3="14.10717"
                           zFract="0.48643231"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.47119"
                           xFract="0.66928707"
                           y3="1.28808"
                           yFract="0.16235373"
                           z3="14.70381"
                           zFract="0.50700518"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.13977"
                           xFract="0.66963745"
                           y3="3.32819"
                           yFract="0.41949573"
                           z3="14.68348"
                           zFract="0.50630418"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.86037"
                           xFract="0.99976791"
                           y3="0.93676"
                           yFract="0.11807223"
                           z3="15.40424"
                           zFract="0.53115686"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.34971"
                           xFract="0.00699845"
                           y3="2.80839"
                           yFract="0.35397847"
                           z3="15.58775"
                           zFract="0.5374845"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.16042"
                           xFract="0.32177702"
                           y3="0.67957"
                           yFract="0.08565518"
                           z3="16.35297"
                           zFract="0.56387022"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.76775"
                           xFract="0.31793111"
                           y3="2.68628"
                           yFract="0.33858734"
                           z3="16.14867"
                           zFract="0.5568257"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.70792"
                           xFract="0.98936204"
                           y3="2.07799"
                           yFract="0.26191652"
                           z3="13.18654"
                           zFract="0.45468787"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.7160"
                           xFract="0.02306008"
                           y3="1.87297"
                           yFract="0.23607514"
                           z3="0.1527"
                           zFract="0.00526528"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.60916"
                           xFract="0.34342437"
                           y3="3.46397"
                           yFract="0.43660988"
                           z3="0.66951"
                           zFract="0.02308552"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13896"
                           xFract="0.35832873"
                           y3="1.51554"
                           yFract="0.19102352"
                           z3="0.67213"
                           zFract="0.02317586"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.13133"
                           xFract="0.67627974"
                           y3="3.25198"
                           yFract="0.40988998"
                           z3="1.36402"
                           zFract="0.04703306"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.48221"
                           xFract="0.67097067"
                           y3="1.28488"
                           yFract="0.16195039"
                           z3="1.40437"
                           zFract="0.04842438"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.53483"
                           xFract="0.9962111"
                           y3="3.02282"
                           yFract="0.38100592"
                           z3="2.27035"
                           zFract="0.07828442"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.86295"
                           xFract="0.00596473"
                           y3="0.99774"
                           yFract="0.12575835"
                           z3="2.19244"
                           zFract="0.07559799"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.74722"
                           xFract="0.32479048"
                           y3="2.59311"
                           yFract="0.32684389"
                           z3="2.94985"
                           zFract="0.1017144"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.20525"
                           xFract="0.32549634"
                           y3="0.69759"
                           yFract="0.08792648"
                           z3="2.78587"
                           zFract="0.09606017"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.26309"
                           xFract="0.67792208"
                           y3="2.17232"
                           yFract="0.27380617"
                           z3="3.66506"
                           zFract="0.12637571"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.55339"
                           xFract="0.66306045"
                           y3="0.22576"
                           yFract="0.02845551"
                           z3="3.72134"
                           zFract="0.12831631"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.65575"
                           xFract="0.99386078"
                           y3="1.96948"
                           yFract="0.24823957"
                           z3="4.40862"
                           zFract="0.15201456"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.46569"
                           xFract="0.00237875"
                           y3="7.89523"
                           yFract="0.99514008"
                           z3="4.49102"
                           zFract="0.15485581"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.06241"
                           xFract="0.33326688"
                           y3="1.67033"
                           yFract="0.21053374"
                           z3="5.05289"
                           zFract="0.17422977"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.64107"
                           xFract="0.32688262"
                           y3="3.6671"
                           yFract="0.46221303"
                           z3="5.21106"
                           zFract="0.17968366"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.43181"
                           xFract="0.65768197"
                           y3="1.35494"
                           yFract="0.17078098"
                           z3="5.84042"
                           zFract="0.20138476"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.01693"
                           xFract="0.6592729"
                           y3="3.28053"
                           yFract="0.41348851"
                           z3="5.87306"
                           zFract="0.20251022"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.61797"
                           xFract="0.65054023"
                           y3="0.42902"
                           yFract="0.05407506"
                           z3="16.72657"
                           zFract="0.5767524"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.33802"
                           xFract="0.66715297"
                           y3="2.37089"
                           yFract="0.29883457"
                           z3="16.77412"
                           zFract="0.57839198"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.33309"
                           xFract="0.01988608"
                           y3="3.88497"
                           yFract="0.48967407"
                           z3="0.13621"
                           zFract="0.00469669"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.6900"
                           xFract="0.00415825"
                           y3="6.92756"
                           yFract="0.87317186"
                           z3="11.09465"
                           zFract="0.38255697"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.07998"
                           xFract="0.98181642"
                           y3="5.05799"
                           yFract="0.63752526"
                           z3="11.00928"
                           zFract="0.37961331"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.1129"
                           xFract="0.32819358"
                           y3="6.68146"
                           yFract="0.84215263"
                           z3="11.74329"
                           zFract="0.40492287"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.50401"
                           xFract="0.34042988"
                           y3="4.58963"
                           yFract="0.57849167"
                           z3="11.85882"
                           zFract="0.40890648"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.42364"
                           xFract="0.64857594"
                           y3="6.33422"
                           yFract="0.79838538"
                           z3="12.5506"
                           zFract="0.43275989"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.87431"
                           xFract="0.66707666"
                           y3="4.25321"
                           yFract="0.53608822"
                           z3="12.40604"
                           zFract="0.42777529"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.23415"
                           xFract="0.97602287"
                           y3="4.07952"
                           yFract="0.51419577"
                           z3="13.25523"
                           zFract="0.45705639"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.33697"
                           xFract="0.34660836"
                           y3="5.54852"
                           yFract="0.69935324"
                           z3="13.94007"
                           zFract="0.4806705"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.75223"
                           xFract="0.31655789"
                           y3="7.57987"
                           yFract="0.9553911"
                           z3="13.95346"
                           zFract="0.4811322"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a64 a96" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                     <bond atomRefs2="a65 a67" order="S"/>
                     <bond atomRefs2="a65 a96" order="S"/>
                     <bond atomRefs2="a65 a66" order="S"/>
                     <bond atomRefs2="a66 a96" order="S"/>
                     <bond atomRefs2="a66 a67" order="S"/>
                     <bond atomRefs2="a68 a69" order="S"/>
                     <bond atomRefs2="a69 a96" order="S"/>
                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s6;s3s6;s4s5s7s8;s3s6;s5s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;s13s16s17;s14;s14s19;s14s15s16s19s20;s7s10s13s17s18;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s26;s27s28s30;s28s32s33;s29s30s33;s33s34s35;s31s35;;s33s34s36;s33s39;s24s25s35s36s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28;;s2s4s50;s50;s4s50s51s52;s51;s52s53;s50s51s53s54;s2s4s8s10s15s51s54s56;s52s53s55s56;s2s51s54;s4s10s17s22s53s56s57s58;s22s55s58s60;s15s17s56s57s60;s56s58s62;s17s61s62;s58s63s64;s61s64s65;s65s66;s15s17s21s48s62;s62s63s64s68;s15s54s57s62;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s77;s31s77s78s79;s38s76s78;s27s29s33s35s40s76s81;s77s78s80s81;s29s31s35s37s42s78s81s82s83;s38s40;s31s37s80s83s84;s38s40s42s81s84s85;s38s81s83s87;s42s72s73s84s86s87s88;s72s83s88s89;s40s44s46s59s71s85;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s48s64;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.62601"
                           xFract="0.03523984"
                           y3="7.76569"
                           yFract="0.97881245"
                           z3="0.20555"
                           zFract="0.00708761"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.48596"
                           xFract="0.00699457"
                           y3="2.9753"
                           yFract="0.37501634"
                           z3="11.00186"
                           zFract="0.37935746"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.84214"
                           xFract="0.98977852"
                           y3="1.0135"
                           yFract="0.12774479"
                           z3="10.98269"
                           zFract="0.37869646"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.80979"
                           xFract="0.30300137"
                           y3="2.88583"
                           yFract="0.36373926"
                           z3="11.84591"
                           zFract="0.40846133"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.30145"
                           xFract="0.33976347"
                           y3="0.67392"
                           yFract="0.08494304"
                           z3="11.7900"
                           zFract="0.40653348"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18903"
                           xFract="0.65077897"
                           y3="2.3508"
                           yFract="0.29630236"
                           z3="12.55758"
                           zFract="0.43300057"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.6257"
                           xFract="0.66780989"
                           y3="0.26722"
                           yFract="0.03368126"
                           z3="12.54022"
                           zFract="0.43240198"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.10031"
                           xFract="0.98929124"
                           y3="0.10978"
                           yFract="0.01383702"
                           z3="13.11105"
                           zFract="0.45208489"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.95387"
                           xFract="0.32154045"
                           y3="1.65369"
                           yFract="0.20843639"
                           z3="13.98611"
                           zFract="0.48225802"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.63809"
                           xFract="0.32793132"
                           y3="3.65305"
                           yFract="0.46044213"
                           z3="14.10406"
                           zFract="0.48632507"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.46192"
                           xFract="0.66696854"
                           y3="1.29972"
                           yFract="0.16382087"
                           z3="14.6951"
                           zFract="0.50670485"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.14521"
                           xFract="0.67078622"
                           y3="3.32346"
                           yFract="0.41889955"
                           z3="14.67431"
                           zFract="0.50598799"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.85368"
                           xFract="0.99929867"
                           y3="0.93322"
                           yFract="0.11762604"
                           z3="15.39531"
                           zFract="0.53084894"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.34524"
                           xFract="0.00652406"
                           y3="2.80762"
                           yFract="0.35388142"
                           z3="15.57842"
                           zFract="0.53716279"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.14643"
                           xFract="0.3200483"
                           y3="0.67958"
                           yFract="0.08565644"
                           z3="16.35412"
                           zFract="0.56390987"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.76218"
                           xFract="0.31696392"
                           y3="2.68905"
                           yFract="0.33893648"
                           z3="16.14277"
                           zFract="0.55662227"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.69836"
                           xFract="0.98666385"
                           y3="2.09304"
                           yFract="0.26381347"
                           z3="13.17757"
                           zFract="0.45437858"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.72216"
                           xFract="0.02527283"
                           y3="1.85857"
                           yFract="0.23426012"
                           z3="0.14568"
                           zFract="0.00502322"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.60904"
                           xFract="0.34414866"
                           y3="3.45664"
                           yFract="0.43568598"
                           z3="0.65814"
                           zFract="0.02269346"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13684"
                           xFract="0.35947054"
                           y3="1.50162"
                           yFract="0.189269"
                           z3="0.66099"
                           zFract="0.02279174"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.14163"
                           xFract="0.67977717"
                           y3="3.22991"
                           yFract="0.4071082"
                           z3="1.36007"
                           zFract="0.04689686"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.48818"
                           xFract="0.67160812"
                           y3="1.28587"
                           yFract="0.16207517"
                           z3="1.39819"
                           zFract="0.04821129"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.54147"
                           xFract="0.99644325"
                           y3="3.02865"
                           yFract="0.38174075"
                           z3="2.28925"
                           zFract="0.07893611"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.87722"
                           xFract="0.00819389"
                           y3="0.99311"
                           yFract="0.12517477"
                           z3="2.18962"
                           zFract="0.07550075"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.7328"
                           xFract="0.32341401"
                           y3="2.5891"
                           yFract="0.32633846"
                           z3="2.94408"
                           zFract="0.10151544"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.18964"
                           xFract="0.32383779"
                           y3="0.69492"
                           yFract="0.08758994"
                           z3="2.76883"
                           zFract="0.09547261"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.25795"
                           xFract="0.67757167"
                           y3="2.1695"
                           yFract="0.27345073"
                           z3="3.67108"
                           zFract="0.12658329"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.53934"
                           xFract="0.66200495"
                           y3="0.21902"
                           yFract="0.02760598"
                           z3="3.73414"
                           zFract="0.12875767"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.65839"
                           xFract="0.99344567"
                           y3="1.97683"
                           yFract="0.24916599"
                           z3="4.40445"
                           zFract="0.15187077"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.47114"
                           xFract="0.00327768"
                           y3="7.89299"
                           yFract="0.99485775"
                           z3="4.5112"
                           zFract="0.15555164"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.05015"
                           xFract="0.33159652"
                           y3="1.67188"
                           yFract="0.21072911"
                           z3="5.06086"
                           zFract="0.17450458"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.6410"
                           xFract="0.32759292"
                           y3="3.65997"
                           yFract="0.46131434"
                           z3="5.20828"
                           zFract="0.1795878"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.43616"
                           xFract="0.65821011"
                           y3="1.35503"
                           yFract="0.17079232"
                           z3="5.84215"
                           zFract="0.20144441"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.00763"
                           xFract="0.65934347"
                           y3="3.26844"
                           yFract="0.41196465"
                           z3="5.8690"
                           zFract="0.20237023"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.6118"
                           xFract="0.6500979"
                           y3="0.42585"
                           yFract="0.0536755"
                           z3="16.71913"
                           zFract="0.57649586"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.33826"
                           xFract="0.66703841"
                           y3="2.37232"
                           yFract="0.29901481"
                           z3="16.76342"
                           zFract="0.57802303"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.33835"
                           xFract="0.02028358"
                           y3="3.88747"
                           yFract="0.48998917"
                           z3="0.13941"
                           zFract="0.00480703"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.6780"
                           xFract="0.00037928"
                           y3="6.95034"
                           yFract="0.87604312"
                           z3="11.0788"
                           zFract="0.38201045"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.07305"
                           xFract="0.98116427"
                           y3="5.05597"
                           yFract="0.63727066"
                           z3="11.00344"
                           zFract="0.37941194"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.12865"
                           xFract="0.32874713"
                           y3="6.69526"
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                     <bond atomRefs2="a64 a96" order="S"/>
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                     <bond atomRefs2="a64 a66" order="S"/>
                     <bond atomRefs2="a65 a67" order="S"/>
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                     <bond atomRefs2="a66 a96" order="S"/>
                     <bond atomRefs2="a66 a67" order="S"/>
                     <bond atomRefs2="a68 a69" order="S"/>
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                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a74 a79" order="S"/>
                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a79" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s6;s3s6s8;s4s5s7s8;s3s6;s5s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;s13s16s17;s14;s14s19;s14s15s16s19s20;s7s10s13s17s18;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s26;s27s28s30;s28s32s33;s30s33;s33s34s35;s31s35;;s33s34s36;s33s35s39;s24s25s35s36s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28;;s2s4s50;s50;s4s50s51s52;s51;s52s53;s50s51s53s54;s2s4s8s10s15s51s54s56;s52s53s55s56;s2s51s54;s4s10s17s22s53s56s57s58;s22s55s58s60;s15s17s56s57s60;s56s58s62;s17s61s62;s58s63s64;s61s64s65;s65s66;s15s21s48s62;s62s63s64s68;s15s54s57s62;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s1s38s74s76;s31s77s78;s38s76s78s79;s27s29s33s35s40s76s81;s77s78s80s81;s29s31s35s37s42s78s81s82s83;s38s40s79;s31s37s80s83s84;s38s40s42s81s84s85;s38s81s83s87;s42s72s73s84s86s87s88;s72s83s88s89;s40s44s46s59s71s85;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s48s64;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.63496"
                           xFract="0.03775077"
                           y3="7.75175"
                           yFract="0.97705541"
                           z3="0.20868"
                           zFract="0.00719554"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.49897"
                           xFract="0.00737108"
                           y3="2.9875"
                           yFract="0.37655407"
                           z3="11.00135"
                           zFract="0.37933988"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.83876"
                           xFract="0.99054994"
                           y3="1.00171"
                           yFract="0.12625874"
                           z3="10.98637"
                           zFract="0.37882335"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.78837"
                           xFract="0.30088445"
                           y3="2.88059"
                           yFract="0.36307879"
                           z3="11.85032"
                           zFract="0.40861339"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.30671"
                           xFract="0.34069237"
                           y3="0.67115"
                           yFract="0.0845939"
                           z3="11.78339"
                           zFract="0.40630556"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1951"
                           xFract="0.65023691"
                           y3="2.36361"
                           yFract="0.29791698"
                           z3="12.55722"
                           zFract="0.43298816"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.61358"
                           xFract="0.66679006"
                           y3="0.26249"
                           yFract="0.03308508"
                           z3="12.53049"
                           zFract="0.43206648"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.09993"
                           xFract="0.98944396"
                           y3="0.1078"
                           yFract="0.01358746"
                           z3="13.09569"
                           zFract="0.45155526"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.95475"
                           xFract="0.32093219"
                           y3="1.6608"
                           yFract="0.20933255"
                           z3="13.98354"
                           zFract="0.4821694"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.62609"
                           xFract="0.32654314"
                           y3="3.65212"
                           yFract="0.46032491"
                           z3="14.10038"
                           zFract="0.48619818"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.45195"
                           xFract="0.66448794"
                           y3="1.31211"
                           yFract="0.16538255"
                           z3="14.68552"
                           zFract="0.50637452"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.15053"
                           xFract="0.67198672"
                           y3="3.31807"
                           yFract="0.41822017"
                           z3="14.66505"
                           zFract="0.50566869"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.84646"
                           xFract="0.99879221"
                           y3="0.9294"
                           yFract="0.11714455"
                           z3="15.38621"
                           zFract="0.53053516"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.34079"
                           xFract="0.00598559"
                           y3="2.80751"
                           yFract="0.35386756"
                           z3="15.56809"
                           zFract="0.5368066"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.13135"
                           xFract="0.31815975"
                           y3="0.67984"
                           yFract="0.08568921"
                           z3="16.35472"
                           zFract="0.56393056"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.75642"
                           xFract="0.3159763"
                           y3="2.69179"
                           yFract="0.33928184"
                           z3="16.13701"
                           zFract="0.55642365"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.6884"
                           xFract="0.98392029"
                           y3="2.10805"
                           yFract="0.26570538"
                           z3="13.16826"
                           zFract="0.45405756"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.72901"
                           xFract="0.02763937"
                           y3="1.84349"
                           yFract="0.23235939"
                           z3="0.1380"
                           zFract="0.00475841"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.60977"
                           xFract="0.3449618"
                           y3="3.44947"
                           yFract="0.43478225"
                           z3="0.64654"
                           zFract="0.02229348"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13416"
                           xFract="0.3605815"
                           y3="1.48732"
                           yFract="0.18746658"
                           z3="0.64891"
                           zFract="0.0223752"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.15228"
                           xFract="0.68342774"
                           y3="3.20675"
                           yFract="0.40418904"
                           z3="1.35606"
                           zFract="0.04675859"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.49466"
                           xFract="0.67232267"
                           y3="1.28672"
                           yFract="0.16218231"
                           z3="1.39187"
                           zFract="0.04799336"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.54808"
                           xFract="0.99664145"
                           y3="3.03478"
                           yFract="0.38251339"
                           z3="2.30849"
                           zFract="0.07959953"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.89154"
                           xFract="0.01047762"
                           y3="0.9880"
                           yFract="0.12453069"
                           z3="2.18726"
                           zFract="0.07541937"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.71856"
                           xFract="0.32206077"
                           y3="2.58508"
                           yFract="0.32583177"
                           z3="2.93774"
                           zFract="0.10129683"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.17324"
                           xFract="0.32219864"
                           y3="0.69109"
                           yFract="0.0871072"
                           z3="2.75147"
                           zFract="0.09487402"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.25234"
                           xFract="0.67717833"
                           y3="2.16653"
                           yFract="0.27307638"
                           z3="3.67719"
                           zFract="0.12679397"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.52525"
                           xFract="0.66095358"
                           y3="0.21219"
                           yFract="0.02674511"
                           z3="3.74694"
                           zFract="0.12919903"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.6616"
                           xFract="0.99307979"
                           y3="1.98439"
                           yFract="0.25011887"
                           z3="4.40031"
                           zFract="0.15172802"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.4769"
                           xFract="0.00421388"
                           y3="7.89076"
                           yFract="0.99457667"
                           z3="4.53185"
                           zFract="0.15626368"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.03666"
                           xFract="0.32976922"
                           y3="1.67348"
                           yFract="0.21093078"
                           z3="5.07015"
                           zFract="0.17482491"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.64077"
                           xFract="0.328348"
                           y3="3.6522"
                           yFract="0.46033499"
                           z3="5.20496"
                           zFract="0.17947333"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.44065"
                           xFract="0.65881805"
                           y3="1.3545"
                           yFract="0.17072552"
                           z3="5.84461"
                           zFract="0.20152923"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.9984"
                           xFract="0.6594721"
                           y3="3.25586"
                           yFract="0.41037903"
                           z3="5.86504"
                           zFract="0.20223368"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.60506"
                           xFract="0.64965274"
                           y3="0.42201"
                           yFract="0.05319149"
                           z3="16.71165"
                           zFract="0.57623794"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.33803"
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                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s6;s3s6s8;s4s5s7s8;s3s6;s5s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;s13s16s17;s14;s19;s14s15s16s19s20;s7s10s13s17s18;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s26;s27s28s30;s28s32s33;s30s33;s33s34s35;s31s35;;s33s34s36;s33s35s39;s24s25s35s36s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s10s15s51;s52s53s55s56;s2s51;s4s10s17s22s53s56s57s58;s22s55s58s60;s15s17s56s57s60;s56s58s62;s17s61s62;s58s63s64;s61s64s65;s65s66;s15s21s48s62;s62s63s64s68;s15s57s62;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s1s38s74s76;s31s77s78;s38s76s78s79;s27s29s33s35s40s76s81;s77s78s80s81;s29s31s35s37s42s78s81s82s83;s38s40s79;s31s37s80s83s84;s38s40s42s81s84s85;s38s83s87;s42s72s73s83s84s86s87s88;s72s83s88s89;s40s44s46s59s71s85;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s48s64;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.64413"
                           xFract="0.04027072"
                           y3="7.73799"
                           yFract="0.97532105"
                           z3="0.2110"
                           zFract="0.00727554"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.51185"
                           xFract="0.00769221"
                           y3="3.00009"
                           yFract="0.37814096"
                           z3="11.00112"
                           zFract="0.37933194"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.83604"
                           xFract="0.99139581"
                           y3="0.98999"
                           yFract="0.12478151"
                           z3="10.99046"
                           zFract="0.37896438"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.76628"
                           xFract="0.2988441"
                           y3="2.87377"
                           yFract="0.36221918"
                           z3="11.85488"
                           zFract="0.40877062"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.3115"
                           xFract="0.34150273"
                           y3="0.66898"
                           yFract="0.08432038"
                           z3="11.77655"
                           zFract="0.40606971"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20144"
                           xFract="0.64973121"
                           y3="2.37639"
                           yFract="0.29952781"
                           z3="12.55663"
                           zFract="0.43296781"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.60126"
                           xFract="0.66571427"
                           y3="0.25807"
                           yFract="0.03252797"
                           z3="12.5208"
                           zFract="0.43173235"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.09916"
                           xFract="0.98961306"
                           y3="0.10518"
                           yFract="0.01325722"
                           z3="13.08067"
                           zFract="0.45103735"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.95579"
                           xFract="0.32031445"
                           y3="1.6682"
                           yFract="0.21026527"
                           z3="13.98092"
                           zFract="0.48207906"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.61335"
                           xFract="0.32505248"
                           y3="3.6513"
                           yFract="0.46022155"
                           z3="14.09618"
                           zFract="0.48605336"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.44145"
                           xFract="0.66189651"
                           y3="1.32495"
                           yFract="0.16700094"
                           z3="14.67521"
                           zFract="0.50601902"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.15552"
                           xFract="0.67320192"
                           y3="3.31213"
                           yFract="0.41747148"
                           z3="14.65597"
                           zFract="0.5053556"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.8388"
                           xFract="0.99825158"
                           y3="0.92538"
                           yFract="0.11663786"
                           z3="15.37706"
                           zFract="0.53021966"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.33642"
                           xFract="0.00538945"
                           y3="2.80807"
                           yFract="0.35393814"
                           z3="15.55694"
                           zFract="0.53642214"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.11538"
                           xFract="0.31613104"
                           y3="0.6804"
                           yFract="0.0857598"
                           z3="16.35471"
                           zFract="0.56393021"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.75055"
                           xFract="0.31498416"
                           y3="2.69444"
                           yFract="0.33961585"
                           z3="16.13154"
                           zFract="0.55623504"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.67831"
                           xFract="0.9812232"
                           y3="2.12244"
                           yFract="0.26751914"
                           z3="13.15876"
                           zFract="0.45372999"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.7365"
                           xFract="0.03012629"
                           y3="1.8280"
                           yFract="0.23040698"
                           z3="0.12978"
                           zFract="0.00447497"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.6114"
                           xFract="0.34585785"
                           y3="3.44258"
                           yFract="0.43391381"
                           z3="0.63499"
                           zFract="0.02189522"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13104"
                           xFract="0.36164619"
                           y3="1.47294"
                           yFract="0.18565408"
                           z3="0.63608"
                           zFract="0.02193281"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.16307"
                           xFract="0.68715408"
                           y3="3.18301"
                           yFract="0.40119678"
                           z3="1.35208"
                           zFract="0.04662136"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.50153"
                           xFract="0.6731116"
                           y3="1.28731"
                           yFract="0.16225668"
                           z3="1.38559"
                           zFract="0.04777682"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.55441"
                           xFract="0.99679095"
                           y3="3.04105"
                           yFract="0.38330369"
                           z3="2.32747"
                           zFract="0.08025399"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.90542"
                           xFract="0.01274735"
                           y3="0.98249"
                           yFract="0.12383619"
                           z3="2.18545"
                           zFract="0.07535696"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.70496"
                           xFract="0.32078657"
                           y3="2.58106"
                           yFract="0.32532507"
                           z3="2.93095"
                           zFract="0.10106271"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.15655"
                           xFract="0.3206477"
                           y3="0.68603"
                           yFract="0.08646942"
                           z3="2.73417"
                           zFract="0.09427749"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.24635"
                           xFract="0.6767552"
                           y3="2.16339"
                           yFract="0.27268061"
                           z3="3.68317"
                           zFract="0.12700016"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.51145"
                           xFract="0.65992492"
                           y3="0.20549"
                           yFract="0.02590062"
                           z3="3.7594"
                           zFract="0.12962867"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.66531"
                           xFract="0.99278069"
                           y3="1.9919"
                           yFract="0.25106546"
                           z3="4.39635"
                           zFract="0.15159147"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.48285"
                           xFract="0.00516548"
                           y3="7.88861"
                           yFract="0.99430568"
                           z3="4.5524"
                           zFract="0.15697227"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.0222"
                           xFract="0.32781809"
                           y3="1.67512"
                           yFract="0.21113749"
                           z3="5.08055"
                           zFract="0.17518352"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.6403"
                           xFract="0.32911983"
                           y3="3.64397"
                           yFract="0.45929765"
                           z3="5.20111"
                           zFract="0.17934057"/>
                     <atom elementType="Cu"
                           id="a41"
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                     <bond atomRefs2="a79 a85" order="S"/>
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                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
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                     <bond atomRefs2="a81 a82" order="S"/>
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                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
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                     <bond atomRefs2="a83 a86" order="S"/>
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                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
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                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
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                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.65337"
                           xFract="0.04274284"
                           y3="7.72479"
                           yFract="0.97365728"
                           z3="0.21237"
                           zFract="0.00732277"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.52414"
                           xFract="0.00793543"
                           y3="3.01273"
                           yFract="0.37973414"
                           z3="11.00114"
                           zFract="0.37933263"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.83413"
                           xFract="0.9922913"
                           y3="0.97877"
                           yFract="0.12336731"
                           z3="10.99477"
                           zFract="0.37911299"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.74418"
                           xFract="0.2969457"
                           y3="2.86553"
                           yFract="0.36118058"
                           z3="11.85952"
                           zFract="0.40893062"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31564"
                           xFract="0.34215013"
                           y3="0.66763"
                           yFract="0.08415022"
                           z3="11.76963"
                           zFract="0.4058311"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20781"
                           xFract="0.64927358"
                           y3="2.38873"
                           yFract="0.30108318"
                           z3="12.55579"
                           zFract="0.43293885"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.58906"
                           xFract="0.66460893"
                           y3="0.25409"
                           yFract="0.03202632"
                           z3="12.51144"
                           zFract="0.43140961"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.09794"
                           xFract="0.98978708"
                           y3="0.10196"
                           yFract="0.01285137"
                           z3="13.06642"
                           zFract="0.45054599"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.9569"
                           xFract="0.31969729"
                           y3="1.67568"
                           yFract="0.21120808"
                           z3="13.97829"
                           zFract="0.48198837"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.60012"
                           xFract="0.32348114"
                           y3="3.65068"
                           yFract="0.4601434"
                           z3="14.09155"
                           zFract="0.48589372"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.43063"
                           xFract="0.65925245"
                           y3="1.33792"
                           yFract="0.16863572"
                           z3="14.66435"
                           zFract="0.50564455"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.15993"
                           xFract="0.67438684"
                           y3="3.30578"
                           yFract="0.4166711"
                           z3="14.64733"
                           zFract="0.50505768"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.8308"
                           xFract="0.99768409"
                           y3="0.92121"
                           yFract="0.11611226"
                           z3="15.3680"
                           zFract="0.52990726"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.33221"
                           xFract="0.00474853"
                           y3="2.80927"
                           yFract="0.35408939"
                           z3="15.54519"
                           zFract="0.53601698"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.09881"
                           xFract="0.31399395"
                           y3="0.6813"
                           yFract="0.08587323"
                           z3="16.35408"
                           zFract="0.56390849"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.74467"
                           xFract="0.31400793"
                           y3="2.69692"
                           yFract="0.33992844"
                           z3="16.12651"
                           zFract="0.5560616"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.66842"
                           xFract="0.97867081"
                           y3="2.13564"
                           yFract="0.26918291"
                           z3="13.14925"
                           zFract="0.45340207"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.7445"
                           xFract="0.03268829"
                           y3="1.81239"
                           yFract="0.22843944"
                           z3="0.12119"
                           zFract="0.00417878"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.61396"
                           xFract="0.34683346"
                           y3="3.43604"
                           yFract="0.43308949"
                           z3="0.62374"
                           zFract="0.02150731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.12761"
                           xFract="0.36264638"
                           y3="1.45882"
                           yFract="0.18387435"
                           z3="0.6227"
                           zFract="0.02147145"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.17376"
                           xFract="0.69087009"
                           y3="3.15925"
                           yFract="0.39820199"
                           z3="1.3482"
                           zFract="0.04648757"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.50863"
                           xFract="0.67396624"
                           y3="1.28753"
                           yFract="0.16228441"
                           z3="1.37947"
                           zFract="0.0475658"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.56017"
                           xFract="0.99687107"
                           y3="3.04731"
                           yFract="0.38409272"
                           z3="2.34557"
                           zFract="0.0808781"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.91835"
                           xFract="0.014928"
                           y3="0.9767"
                           yFract="0.1231064"
                           z3="2.18422"
                           zFract="0.07531455"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.69244"
                           xFract="0.31964272"
                           y3="2.57707"
                           yFract="0.32482216"
                           z3="2.92389"
                           zFract="0.10081927"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.14013"
                           xFract="0.31925414"
                           y3="0.67974"
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                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
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                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
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               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.66253"
                           xFract="0.04511131"
                           y3="7.71252"
                           yFract="0.97211073"
                           z3="0.21267"
                           zFract="0.00733312"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.53538"
                           xFract="0.0080752"
                           y3="3.02511"
                           yFract="0.38129456"
                           z3="11.00134"
                           zFract="0.37933953"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.83314"
                           xFract="0.99320864"
                           y3="0.96846"
                           yFract="0.1220678"
                           z3="10.99908"
                           zFract="0.3792616"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.72273"
                           xFract="0.29525059"
                           y3="2.85607"
                           yFract="0.35998821"
                           z3="11.86413"
                           zFract="0.40908958"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31895"
                           xFract="0.34259722"
                           y3="0.66725"
                           yFract="0.08410233"
                           z3="11.76277"
                           zFract="0.40559456"/>
                     <atom elementType="Cu"
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                           x3="7.2140"
                           xFract="0.64888045"
                           y3="2.40021"
                           yFract="0.30253016"
                           z3="12.55469"
                           zFract="0.43290092"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.57733"
                           xFract="0.66350517"
                           y3="0.25067"
                           yFract="0.03159525"
                           z3="12.50272"
                           zFract="0.43110893"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.09625"
                           xFract="0.98996154"
                           y3="0.09816"
                           yFract="0.0123724"
                           z3="13.05332"
                           zFract="0.45009429"/>
                     <atom elementType="Cu"
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                           x3="3.95798"
                           xFract="0.31908953"
                           y3="1.68303"
                           yFract="0.21213449"
                           z3="13.9757"
                           zFract="0.48189907"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.58669"
                           xFract="0.32185888"
                           y3="3.65032"
                           yFract="0.46009803"
                           z3="14.08657"
                           zFract="0.485722"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.41969"
                           xFract="0.65661677"
                           y3="1.35066"
                           yFract="0.17024151"
                           z3="14.65316"
                           zFract="0.50525871"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.16354"
                           xFract="0.67549817"
                           y3="3.29918"
                           yFract="0.41583922"
                           z3="14.6394"
                           zFract="0.50478425"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.8226"
                           xFract="0.99709896"
                           y3="0.91697"
                           yFract="0.11557784"
                           z3="15.35917"
                           zFract="0.52960279"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.32822"
                           xFract="0.00407528"
                           y3="2.81106"
                           yFract="0.35431501"
                           z3="15.53308"
                           zFract="0.53559942"/>
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                           id="a20"
                           x3="3.08192"
                           xFract="0.31178205"
                           y3="0.68255"
                           yFract="0.08603079"
                           z3="16.35282"
                           zFract="0.56386504"/>
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                           id="a21"
                           x3="4.73886"
                           xFract="0.31306051"
                           y3="2.6992"
                           yFract="0.34021582"
                           z3="16.12205"
                           zFract="0.55590781"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.65903"
                           xFract="0.97635662"
                           y3="2.14709"
                           yFract="0.2706261"
                           z3="13.13992"
                           zFract="0.45308036"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a26"
                           x3="1.75289"
                           xFract="0.03528131"
                           y3="1.79695"
                           yFract="0.22649334"
                           z3="0.11238"
                           zFract="0.003875"/>
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                           id="a27"
                           x3="5.61744"
                           xFract="0.34787731"
                           y3="3.42995"
                           yFract="0.43232189"
                           z3="0.61303"
                           zFract="0.02113802"/>
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                           id="a28"
                           x3="4.12403"
                           xFract="0.36357057"
                           y3="1.44527"
                           yFract="0.18216646"
                           z3="0.60903"
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
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                           x3="6.67148"
                           xFract="0.04732982"
                           y3="7.70148"
                           yFract="0.97071921"
                           z3="0.21185"
                           zFract="0.00730484"/>
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                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
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                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
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                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
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                           xFract="0.00809506"
                           y3="3.03694"
                           yFract="0.38278565"
                           z3="11.00166"
                           zFract="0.37935056"/>
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                           xFract="0.99411895"
                           y3="0.95942"
                           yFract="0.12092837"
                           z3="11.00319"
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                     <atom elementType="Cu"
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                           xFract="0.29380968"
                           y3="2.84562"
                           yFract="0.35867106"
                           z3="11.86864"
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                           xFract="0.34281708"
                           y3="0.66796"
                           yFract="0.08419182"
                           z3="11.7561"
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                           y3="2.41048"
                           yFract="0.30382462"
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                           y3="1.98345"
                           yFract="0.25000039"
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                           y3="0.24788"
                           yFract="0.03124359"
                           z3="12.49487"
                           zFract="0.43083825"/>
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                           y3="0.09383"
                           yFract="0.01182663"
                           z3="13.0417"
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                           y3="1.69004"
                           yFract="0.21301806"
                           z3="13.97319"
                           zFract="0.48181252"/>
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                           xFract="0.32020997"
                           y3="3.65031"
                           yFract="0.46009677"
                           z3="14.08133"
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                           xFract="0.6540434"
                           y3="1.36288"
                           yFract="0.17178176"
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                           zFract="0.50486838"/>
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                           xFract="0.67649856"
                           y3="3.29248"
                           yFract="0.41499473"
                           z3="14.63242"
                           zFract="0.50454357"/>
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                           xFract="0.99650047"
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                           yFract="0.11504467"
                           z3="15.35069"
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                           x3="2.32451"
                           xFract="0.00338418"
                           y3="2.81337"
                           yFract="0.35460617"
                           z3="15.52085"
                           zFract="0.53517771"/>
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                           y3="0.68416"
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                           yFract="0.3404679"
                           z3="16.11827"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           y3="0.9519"
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                           z3="11.00692"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           yFract="0.0416661"
                           z3="8.13106"
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                           xFract="0.04038536"
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                           yFract="0.22278388"
                           z3="0.09474"
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                           xFract="0.35012946"
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                           yFract="0.43097322"
                           z3="0.59394"
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                           yFract="0.17908849"
                           z3="0.58165"
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                           yFract="0.16199577"
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                           z3="2.3893"
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                           xFract="0.33333404"
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                           yFract="0.95833295"
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                           y3="5.61977"
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                           xFract="0.98764499"
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                     <atomArray count="96" elementType="Cu"/>
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                           y3="1.38481"
                           yFract="0.17454589"
                           z3="14.61955"
                           zFract="0.50409979"/>
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                           xFract="0.67806153"
                           y3="3.27927"
                           yFract="0.4133297"
                           z3="14.62186"
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                           xFract="0.99528793"
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                           yFract="0.1140086"
                           z3="15.33505"
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                           xFract="0.0019928"
                           y3="2.81922"
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                           yFract="0.08676058"
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                           xFract="0.31053203"
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                           xFract="0.97158273"
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                           yFract="0.27310159"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.6666669"
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                           yFract="0.29166649"
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                           zFract="0.2803688"/>
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                           xFract="0.66666692"
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                           yFract="0.0416661"
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                           y3="1.75385"
                           yFract="0.22106087"
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                           zFract="0.00297021"/>
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                           yFract="0.43039595"
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                           xFract="0.3658445"
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                           yFract="0.17775873"
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                           zFract="0.01959602"/>
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                           yFract="0.3874253"
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                           zFract="0.04603587"/>
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                           xFract="0.67780521"
                           y3="1.28331"
                           yFract="0.1617525"
                           z3="1.35907"
                           zFract="0.04686238"/>
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                           yFract="0.38683289"
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                           z3="7.39187"
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                           xFract="0.66473862"
                           y3="2.3801"
                           yFract="0.29999543"
                           z3="16.68483"
                           zFract="0.57531315"/>
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                           xFract="0.02151801"
                           y3="3.90483"
                           yFract="0.49217728"
                           z3="0.16934"
                           zFract="0.00583905"/>
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                           xFract="0.33333404"
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                           yFract="0.95833295"
                           z3="9.60943"
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
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                           xFract="0.66666613"
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                           z3="10.34862"
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                           xFract="-0.00000028"
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                           yFract="0.69666726"
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                           yFract="0.96231591"
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                     <atomArray count="96" elementType="Cu"/>
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                           x3="8.08456"
                           xFract="0.99053859"
                           y3="0.07812"
                           yFract="0.0098465"
                           z3="13.01743"
                           zFract="0.44885676"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.96043"
                           xFract="0.31692569"
                           y3="1.70749"
                           yFract="0.21521751"
                           z3="13.96645"
                           zFract="0.48158012"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.53552"
                           xFract="0.31528545"
                           y3="3.65284"
                           yFract="0.46041566"
                           z3="14.06484"
                           zFract="0.48497272"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.37825"
                           xFract="0.64710571"
                           y3="1.39423"
                           yFract="0.17573322"
                           z3="14.60884"
                           zFract="0.5037305"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.16716"
                           xFract="0.67858811"
                           y3="3.27297"
                           yFract="0.41253563"
                           z3="14.61841"
                           zFract="0.50406049"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.78964"
                           xFract="0.99467715"
                           y3="0.90062"
                           yFract="0.11351703"
                           z3="15.32797"
                           zFract="0.52852697"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.31525"
                           xFract="0.0013099"
                           y3="2.8226"
                           yFract="0.35576955"
                           z3="15.48539"
                           zFract="0.53395501"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.01625"
                           xFract="0.30283611"
                           y3="0.69084"
                           yFract="0.08707569"
                           z3="16.34226"
                           zFract="0.56350092"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.71762"
                           xFract="0.30981529"
                           y3="2.70537"
                           yFract="0.3409935"
                           z3="16.11151"
                           zFract="0.55554438"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.63121"
                           xFract="0.97085182"
                           y3="2.16761"
                           yFract="0.27321251"
                           z3="13.10677"
                           zFract="0.45193731"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.78734"
                           xFract="0.04517948"
                           y3="1.74098"
                           yFract="0.2194387"
                           z3="0.0778"
                           zFract="0.00268264"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.63927"
                           xFract="0.35252741"
                           y3="3.41057"
                           yFract="0.42987917"
                           z3="0.57857"
                           zFract="0.01994979"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11112"
                           xFract="0.36644522"
                           y3="1.40095"
                           yFract="0.17658023"
                           z3="0.55538"
                           zFract="0.01915018"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.21957"
                           xFract="0.70690436"
                           y3="3.05634"
                           yFract="0.38523089"
                           z3="1.33258"
                           zFract="0.04594897"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.54237"
                           xFract="0.67881668"
                           y3="1.28075"
                           yFract="0.16142983"
                           z3="1.35528"
                           zFract="0.0467317"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.57267"
                           xFract="0.99582232"
                           y3="3.07302"
                           yFract="0.38733329"
                           z3="2.40643"
                           zFract="0.08297662"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.95389"
                           xFract="0.02229068"
                           y3="0.94721"
                           yFract="0.11938938"
                           z3="2.18592"
                           zFract="0.07537317"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.65711"
                           xFract="0.31729628"
                           y3="2.55707"
                           yFract="0.3223013"
                           z3="2.89013"
                           zFract="0.09965518"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.07958"
                           xFract="0.3165469"
                           y3="0.63243"
                           yFract="0.0797135"
                           z3="2.65145"
                           zFract="0.09142521"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.20772"
                           xFract="0.67424222"
                           y3="2.1410"
                           yFract="0.2698585"
                           z3="3.70648"
                           zFract="0.12780392"/>
                     <atom elementType="Cu"
                           id="a36"
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                           xFract="0.65476804"
                           y3="0.17962"
                           yFract="0.02263988"
                           z3="3.80935"
                           zFract="0.131351"/>
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                           id="a37"
                           x3="9.69151"
                           xFract="0.99284102"
                           y3="2.02339"
                           yFract="0.25503456"
                           z3="4.38269"
                           zFract="0.15112046"/>
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                           id="a38"
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                           xFract="0.01009484"
                           y3="7.88019"
                           yFract="0.99324439"
                           z3="4.64593"
                           zFract="0.16019729"/>
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                           id="a39"
                           x3="3.93398"
                           xFract="0.31596327"
                           y3="1.68464"
                           yFract="0.21233742"
                           z3="5.15146"
                           zFract="0.17762858"/>
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                           id="a40"
                           x3="5.63041"
                           xFract="0.33276372"
                           y3="3.59572"
                           yFract="0.45321607"
                           z3="5.17128"
                           zFract="0.178312"/>
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                           x3="6.46047"
                           xFract="0.66376746"
                           y3="1.32969"
                           yFract="0.16759839"
                           z3="5.87986"
                           zFract="0.2027447"/>
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                           id="a42"
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                           xFract="0.66168662"
                           y3="3.18034"
                           yFract="0.40086024"
                           z3="5.84938"
                           zFract="0.20169371"/>
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                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
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                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
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                           id="a47"
                           x3="5.55174"
                           xFract="0.64677861"
                           y3="0.38521"
                           yFract="0.0485531"
                           z3="16.66585"
                           zFract="0.5746587"/>
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                           id="a48"
                           x3="7.32238"
                           xFract="0.6642333"
                           y3="2.38069"
                           yFract="0.3000698"
                           z3="16.67523"
                           zFract="0.57498213"/>
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                           x3="3.36343"
                           xFract="0.02150233"
                           y3="3.9061"
                           yFract="0.49233736"
                           z3="0.17391"
                           zFract="0.00599663"/>
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                           id="a50"
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
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                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                           id="a53"
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                           x3="13.67126"
                           xFract="0.97124311"
                           y3="7.11176"
                           yFract="0.89638902"
                           z3="10.94573"
                           zFract="0.37742203"/>
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                           id="a55"
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                           xFract="0.9791514"
                           y3="5.03554"
                           yFract="0.63469559"
                           z3="10.98392"
                           zFract="0.37873887"/>
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                           id="a56"
                           x3="8.2231"
                           xFract="0.33150064"
                           y3="6.78363"
                           yFract="0.85503046"
                           z3="11.64951"
                           zFract="0.40168922"/>
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                           id="a57"
                           x3="6.5396"
                           xFract="0.3522294"
                           y3="4.5162"
                           yFract="0.56923632"
                           z3="11.82463"
                           zFract="0.40772757"/>
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                           xFract="0.6295289"
                           y3="6.38631"
                           yFract="0.80495097"
                           z3="12.52422"
                           zFract="0.43185028"/>
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                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           id="a60"
                           x3="8.92839"
                           xFract="0.67695383"
                           y3="4.22149"
                           yFract="0.53209012"
                           z3="12.52615"
                           zFract="0.43191683"/>
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                           id="a61"
                           x3="11.16447"
                           xFract="0.97254708"
                           y3="4.02865"
                           yFract="0.50778395"
                           z3="13.30923"
                           zFract="0.45891837"/>
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                           xFract="0.33347629"
                           y3="5.5280"
                           yFract="0.69676683"
                           z3="13.89379"
                           zFract="0.47907471"/>
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                           id="a63"
                           x3="8.7973"
                           xFract="0.31583181"
                           y3="7.64227"
                           yFract="0.9632562"
                           z3="13.94039"
                           zFract="0.48068154"/>
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                           id="a64"
                           x3="9.57183"
                           xFract="0.66263934"
                           y3="5.1515"
                           yFract="0.64931156"
                           z3="14.88961"
                           zFract="0.51341179"/>
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                           id="a65"
                           x3="10.9700"
                           xFract="0.62516736"
                           y3="7.23552"
                           yFract="0.91198812"
                           z3="14.80777"
                           zFract="0.51058985"/>
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                           xFract="0.94859811"
                           y3="5.02365"
                           yFract="0.63319694"
                           z3="15.64675"
                           zFract="0.5395189"/>
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                           id="a67"
                           x3="13.59795"
                           xFract="0.98576267"
                           y3="6.87798"
                           yFract="0.86692264"
                           z3="15.20499"
                           zFract="0.52428648"/>
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                           id="a68"
                           x3="6.35101"
                           xFract="0.31562095"
                           y3="4.64828"
                           yFract="0.5858841"
                           z3="16.22882"
                           zFract="0.55958937"/>
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                           id="a69"
                           x3="7.69749"
                           xFract="0.29037242"
                           y3="6.54777"
                           yFract="0.82530191"
                           z3="16.18963"
                           zFract="0.55823806"/>
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                           id="a70"
                           x3="12.88257"
                           xFract="0.9974849"
                           y3="5.88557"
                           yFract="0.7418361"
                           z3="13.29155"
                           zFract="0.45830875"/>
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                           id="a71"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           id="a72"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a73"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a74"
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                           xFract="0.03163727"
                           y3="5.80234"
                           yFract="0.73134552"
                           z3="0.16173"
                           zFract="0.00557665"/>
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                           id="a75"
                           x3="9.10061"
                           xFract="0.38787683"
                           y3="7.29926"
                           yFract="0.92002212"
                           z3="0.43106"
                           zFract="0.01486347"/>
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                           id="a76"
                           x3="7.22856"
                           xFract="0.34001634"
                           y3="5.48112"
                           yFract="0.69085793"
                           z3="0.7735"
                           zFract="0.02667122"/>
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                           x3="11.36824"
                           xFract="0.67921694"
                           y3="7.18724"
                           yFract="0.90590276"
                           z3="1.26597"
                           zFract="0.04365218"/>
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                           id="a78"
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                           xFract="0.68445607"
                           y3="5.18675"
                           yFract="0.65375459"
                           z3="1.4084"
                           zFract="0.04856334"/>
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                           x3="5.73827"
                           xFract="0.02067076"
                           y3="6.82292"
                           yFract="0.8599827"
                           z3="2.13459"
                           zFract="0.07360325"/>
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                           id="a80"
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                           xFract="0.00105679"
                           y3="4.99793"
                           yFract="0.62995511"
                           z3="2.3376"
                           zFract="0.08060328"/>
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                           x3="7.86087"
                           xFract="0.31695734"
                           y3="6.48422"
                           yFract="0.81729186"
                           z3="2.81292"
                           zFract="0.09699289"/>
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                           xFract="0.3621211"
                           y3="4.4194"
                           yFract="0.55703534"
                           z3="3.0025"
                           zFract="0.10352984"/>
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                           x3="10.39548"
                           xFract="0.65041831"
                           y3="6.28146"
                           yFract="0.79173534"
                           z3="3.76589"
                           zFract="0.12985245"/>
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                           x3="8.78819"
                           xFract="0.66560599"
                           y3="4.16232"
                           yFract="0.52463215"
                           z3="3.74769"
                           zFract="0.12922489"/>
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                           id="a85"
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                           xFract="0.00184211"
                           y3="5.93867"
                           yFract="0.74852899"
                           z3="4.46439"
                           zFract="0.15393758"/>
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                           x3="11.2181"
                           xFract="0.97428578"
                           y3="4.07709"
                           yFract="0.51388949"
                           z3="4.36109"
                           zFract="0.15037567"/>
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                           x3="7.3917"
                           xFract="0.34348857"
                           y3="5.64649"
                           yFract="0.71170169"
                           z3="5.15798"
                           zFract="0.1778534"/>
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                           xFract="0.33739539"
                           y3="7.60537"
                           yFract="0.9586052"
                           z3="5.1151"
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                           xFract="0.64989843"
                           y3="5.42126"
                           yFract="0.68331298"
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                           xFract="0.66225151"
                           y3="7.19789"
                           yFract="0.90724512"
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                           x3="4.04869"
                           xFract="-0.00000078"
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                           zFract="0.22939247"/>
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="6.65268"
                           zFract="0.22939247"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="7.39187"
                           zFract="0.25488063"/>
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                           x3="9.15177"
                           xFract="0.72426375"
                           y3="4.02589"
                           yFract="0.50743607"
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                           x3="9.99571"
                           xFract="0.58163539"
                           y3="6.47398"
                           yFract="0.81600118"
                           z3="17.08353"
                           zFract="0.58906081"/>
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                           xFract="-0.00000002"
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                           yFract="0.25000039"
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                           yFract="0.03071169"
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                           yFract="0.00908645"
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                           yFract="0.21575571"
                           z3="13.96459"
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                           xFract="0.64512744"
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                           yFract="0.17677811"
                           z3="14.59853"
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                           xFract="0.67893354"
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                           yFract="0.41177811"
                           z3="14.61619"
                           zFract="0.50398394"/>
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                           xFract="0.99406081"
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                           yFract="0.11304941"
                           z3="15.32137"
                           zFract="0.5282994"/>
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                           xFract="0.00064017"
                           y3="2.82618"
                           yFract="0.35622078"
                           z3="15.47438"
                           zFract="0.53357537"/>
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                           xFract="0.30068177"
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                           yFract="0.087416"
                           z3="16.33847"
                           zFract="0.56337024"/>
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                           xFract="0.30916395"
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                           yFract="0.34108677"
                           z3="16.1108"
                           zFract="0.5555199"/>
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                           xFract="0.97056567"
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                           yFract="0.27296042"
                           z3="13.09981"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.30585662"/>
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                           xFract="0.6666669"
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                           z3="8.13106"
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                           xFract="0.04741709"
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                           yFract="0.21791988"
                           z3="0.06976"
                           zFract="0.00240541"/>
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                           yFract="0.42941911"
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                           zFract="0.01973498"/>
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                           xFract="0.36698421"
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                           yFract="0.17555297"
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                           xFract="0.70934422"
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                           yFract="0.38327091"
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                           zFract="0.04661963"/>
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                           yFract="0.38773789"
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                           xFract="0.02279307"
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                           xFract="0.31763299"
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                           zFract="0.09945864"/>
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                           xFract="0.31706906"
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                           yFract="0.07821485"
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                           zFract="0.09113246"/>
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                           xFract="0.993159"
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                           xFract="-0.00000028"
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                     <atom elementType="Cu"
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                           xFract="0.99791175"
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                     <atom elementType="Cu"
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                           xFract="0.29135809"
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                           yFract="0.3511488"
                           z3="11.8877"
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                     <atom elementType="Cu"
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                           xFract="0.34031828"
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                           yFract="0.0866963"
                           z3="11.72834"
                           zFract="0.40440737"/>
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                           xFract="0.64820592"
                           y3="2.43791"
                           yFract="0.30728199"
                           z3="12.54197"
                           zFract="0.43246232"/>
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                           xFract="-0.00000002"
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                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.65798972"
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                           yFract="0.03079109"
                           z3="12.47349"
                           zFract="0.43010105"/>
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                           xFract="0.99071013"
                           y3="0.06569"
                           yFract="0.00827978"
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                           zFract="0.44861504"/>
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                           xFract="0.31605719"
                           y3="1.71516"
                           yFract="0.21618426"
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                     <atom elementType="Cu"
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                           xFract="0.31212435"
                           y3="3.6570"
                           yFract="0.46094"
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                           zFract="0.48458688"/>
                     <atom elementType="Cu"
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                           xFract="0.64332689"
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                           yFract="0.17767806"
                           z3="14.58867"
                           zFract="0.50303501"/>
                     <atom elementType="Cu"
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                           xFract="0.67909875"
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                           yFract="0.41106218"
                           z3="14.61514"
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                           xFract="0.99343564"
                           y3="0.89341"
                           yFract="0.11260826"
                           z3="15.31525"
                           zFract="0.52808837"/>
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                           xFract="0.99998565"
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                           yFract="0.35669344"
                           z3="15.46388"
                           zFract="0.53321332"/>
                     <atom elementType="Cu"
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                           xFract="0.29858439"
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                           yFract="0.08777775"
                           z3="16.33432"
                           zFract="0.56322714"/>
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                           xFract="0.30857922"
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                           yFract="0.34113845"
                           z3="16.11084"
                           zFract="0.55552128"/>
                     <atom elementType="Cu"
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                           xFract="0.97071175"
                           y3="2.16083"
                           yFract="0.27235794"
                           z3="13.09337"
                           zFract="0.45147526"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.29166649"
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                           z3="8.13106"
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                           xFract="0.04953698"
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                           yFract="0.21650189"
                           z3="0.06206"
                           zFract="0.0021399"/>
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                           xFract="0.35501758"
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                           yFract="0.42900947"
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                     <atom elementType="Cu"
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                           xFract="0.36747192"
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                           yFract="0.17467319"
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                           xFract="0.7115056"
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                           yFract="0.3815479"
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                           xFract="0.99471224"
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                           yFract="0.38804165"
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                           yFract="0.11804072"
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                           zFract="0.07548834"/>
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                           z3="2.87917"
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                           xFract="0.31795845"
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                           yFract="0.07664309"
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                           zFract="0.09089385"/>
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                           xFract="0.67359376"
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                           zFract="0.12783771"/>
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                           xFract="0.65343219"
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                           yFract="0.25534589"
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                           xFract="0.3332895"
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                           yFract="0.41666606"
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                     <atom elementType="Cu"
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                           yFract="0.16666693"
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                     <atom elementType="Cu"
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                           xFract="0.00502928"
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                           yFract="0.38922519"
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                           xFract="0.99843789"
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                           yFract="0.11857388"
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                           yFract="0.34959343"
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                           xFract="0.33915016"
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                           yFract="0.08754205"
                           z3="11.72416"
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                           z3="12.5388"
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                           xFract="-0.00000002"
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                           yFract="0.25000039"
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                           yFract="0.03094865"
                           z3="12.4730"
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                           xFract="0.9907634"
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                           yFract="0.46130174"
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                     <atom elementType="Cu"
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                           xFract="0.64170976"
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                           yFract="0.17843054"
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                           xFract="0.67908439"
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                           yFract="0.41039163"
                           z3="14.61516"
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                           xFract="0.99279939"
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                           yFract="0.11219484"
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                           xFract="0.99934573"
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                           yFract="0.35717997"
                           z3="15.45393"
                           zFract="0.53287023"/>
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                           xFract="0.29654776"
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                           xFract="0.30805663"
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                           yFract="0.34115106"
                           z3="16.11158"
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                           xFract="0.97126248"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           xFract="0.66666692"
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                           yFract="0.17393458"
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                           xFract="0.68188561"
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                           yFract="0.15996017"
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
                  </crystal>
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                           id="a1"
                           x3="6.72182"
                           xFract="0.05727953"
                           y3="7.66446"
                           yFract="0.96605309"
                           z3="0.1796"
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                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
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                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="2.5574"
                           xFract="0.00395902"
                           y3="3.0929"
                           yFract="0.38983903"
                           z3="11.00235"
                           zFract="0.37937436"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.85879"
                           xFract="0.998874"
                           y3="0.94369"
                           yFract="0.11894571"
                           z3="11.01635"
                           zFract="0.37985709"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.62426"
                           xFract="0.2926369"
                           y3="2.76139"
                           yFract="0.34805444"
                           z3="11.89308"
                           zFract="0.41008781"/>
                     <atom elementType="Cu"
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                           x3="3.30832"
                           xFract="0.33779457"
                           y3="0.70186"
                           yFract="0.08846468"
                           z3="11.72045"
                           zFract="0.40413531"/>
                     <atom elementType="Cu"
                           id="a10"
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                           xFract="0.64856041"
                           y3="2.43764"
                           yFract="0.30724796"
                           z3="12.53531"
                           zFract="0.43223267"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
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                           x3="5.5199"
                           xFract="0.65674551"
                           y3="0.24737"
                           yFract="0.03117931"
                           z3="12.47369"
                           zFract="0.43010794"/>
                     <atom elementType="Cu"
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                           xFract="0.9907909"
                           y3="0.05187"
                           yFract="0.00653786"
                           z3="13.00999"
                           zFract="0.44860022"/>
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                           xFract="0.31533783"
                           y3="1.71922"
                           yFract="0.216696"
                           z3="13.96053"
                           zFract="0.48137599"/>
                     <atom elementType="Cu"
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                           x3="5.49386"
                           xFract="0.30908888"
                           y3="3.66327"
                           yFract="0.46173029"
                           z3="14.04254"
                           zFract="0.48420379"/>
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                           xFract="0.64026833"
                           y3="1.42047"
                           yFract="0.17904059"
                           z3="14.57048"
                           zFract="0.5024078"/>
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                           xFract="0.67889711"
                           y3="3.25102"
                           yFract="0.40976898"
                           z3="14.61616"
                           zFract="0.5039829"/>
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                           xFract="0.99214659"
                           y3="0.8871"
                           yFract="0.11181293"
                           z3="15.30432"
                           zFract="0.52771149"/>
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                           x3="10.40402"
                           xFract="0.99871998"
                           y3="2.83773"
                           yFract="0.35767658"
                           z3="15.44454"
                           zFract="0.53254645"/>
                     <atom elementType="Cu"
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                           x3="2.95887"
                           xFract="0.29457818"
                           y3="0.70246"
                           yFract="0.08854031"
                           z3="16.32507"
                           zFract="0.56290819"/>
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                           xFract="0.30759145"
                           y3="2.70642"
                           yFract="0.34112585"
                           z3="16.11298"
                           zFract="0.55559507"/>
                     <atom elementType="Cu"
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                           xFract="0.9721823"
                           y3="2.14376"
                           yFract="0.27020638"
                           z3="13.08201"
                           zFract="0.45108355"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a26"
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                           xFract="0.05341674"
                           y3="1.69744"
                           yFract="0.21395078"
                           z3="0.04772"
                           zFract="0.00164544"/>
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                           xFract="0.35756878"
                           y3="3.39821"
                           yFract="0.42832128"
                           z3="0.55921"
                           zFract="0.01928224"/>
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                           xFract="0.36834731"
                           y3="1.37513"
                           yFract="0.17332579"
                           z3="0.50877"
                           zFract="0.01754301"/>
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                           xFract="0.71501981"
                           y3="3.0053"
                           yFract="0.37879764"
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                           zFract="0.0456914"/>
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                           xFract="0.68291067"
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                           yFract="0.15930096"
                           z3="1.34529"
                           zFract="0.04638723"/>
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                           xFract="0.99332258"
                           y3="3.08086"
                           yFract="0.38832147"
                           z3="2.41062"
                           zFract="0.0831211"/>
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                           xFract="0.02230177"
                           y3="0.92661"
                           yFract="0.11679289"
                           z3="2.19365"
                           zFract="0.07563971"/>
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                           xFract="0.32018152"
                           y3="2.53883"
                           yFract="0.32000227"
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                           zFract="0.09895832"/>
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                           xFract="0.32076835"
                           y3="0.58171"
                           yFract="0.07332059"
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                           zFract="0.09056594"/>
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                           xFract="0.67306558"
                           y3="2.12352"
                           yFract="0.26765526"
                           z3="3.70518"
                           zFract="0.12775909"/>
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                           xFract="0.6522167"
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                           zFract="0.13140652"/>
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                           xFract="0.9945075"
                           y3="2.02423"
                           yFract="0.25514043"
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                           zFract="0.15122563"/>
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                           xFract="0.01190169"
                           y3="7.88014"
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                           zFract="0.16079244"/>
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                           xFract="0.31013479"
                           y3="1.68946"
                           yFract="0.21294495"
                           z3="5.19198"
                           zFract="0.17902576"/>
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                           xFract="0.33346451"
                           y3="3.57204"
                           yFract="0.45023137"
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                           zFract="0.17756617"/>
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                           xFract="0.66594769"
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                           yFract="0.16389902"
                           z3="5.90782"
                           zFract="0.20370879"/>
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                           xFract="0.66342901"
                           y3="3.16186"
                           yFract="0.39853096"
                           z3="5.85336"
                           zFract="0.20183094"/>
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                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
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                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
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                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
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                           x3="5.52394"
                           xFract="0.64534899"
                           y3="0.36534"
                           yFract="0.04604862"
                           z3="16.64887"
                           zFract="0.57407321"/>
                     <atom elementType="Cu"
                           id="a48"
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                           xFract="0.66190901"
                           y3="2.38134"
                           yFract="0.30015172"
                           z3="16.64404"
                           zFract="0.57390666"/>
                     <atom elementType="Cu"
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                           x3="3.36166"
                           xFract="0.02133315"
                           y3="3.90561"
                           yFract="0.4922756"
                           z3="0.1908"
                           zFract="0.00657902"/>
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                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
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                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="13.63526"
                           xFract="0.9641352"
                           y3="7.13816"
                           yFract="0.89971656"
                           z3="10.9037"
                           zFract="0.37597279"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.04883"
                           xFract="0.98067388"
                           y3="5.03117"
                           yFract="0.63414479"
                           z3="10.99651"
                           zFract="0.37917299"/>
                     <atom elementType="Cu"
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                           xFract="0.33038489"
                           y3="6.79167"
                           yFract="0.85604385"
                           z3="11.63287"
                           zFract="0.40111545"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.53075"
                           xFract="0.35030457"
                           y3="4.52445"
                           yFract="0.57027617"
                           z3="11.79341"
                           zFract="0.40665106"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.30221"
                           xFract="0.62929932"
                           y3="6.37667"
                           yFract="0.80373592"
                           z3="12.53018"
                           zFract="0.43205579"/>
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                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.93758"
                           xFract="0.67425403"
                           y3="4.25952"
                           yFract="0.53688355"
                           z3="12.5592"
                           zFract="0.43305643"/>
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                           x3="11.15644"
                           xFract="0.97238124"
                           y3="4.02046"
                           yFract="0.50675166"
                           z3="13.33999"
                           zFract="0.45997902"/>
                     <atom elementType="Cu"
                           id="a62"
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                           xFract="0.32727173"
                           y3="5.53835"
                           yFract="0.69807138"
                           z3="13.88286"
                           zFract="0.47869783"/>
                     <atom elementType="Cu"
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                           xFract="0.31354765"
                           y3="7.67074"
                           yFract="0.96684465"
                           z3="13.94188"
                           zFract="0.48073291"/>
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                           x3="9.5366"
                           xFract="0.65856384"
                           y3="5.14877"
                           yFract="0.64896747"
                           z3="14.88609"
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                           y3="7.2364"
                           yFract="0.91209904"
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                           zFract="0.51144602"/>
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                           xFract="0.94427651"
                           y3="5.02254"
                           yFract="0.63305703"
                           z3="15.66905"
                           zFract="0.54028783"/>
                     <atom elementType="Cu"
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                           xFract="0.98143282"
                           y3="6.8928"
                           yFract="0.8687906"
                           z3="15.19634"
                           zFract="0.52398821"/>
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                           xFract="0.31484307"
                           y3="4.63499"
                           yFract="0.58420899"
                           z3="16.22358"
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                           xFract="0.28673143"
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                           z3="16.18677"
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                           xFract="0.99318357"
                           y3="5.86699"
                           yFract="0.73949422"
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                           xFract="0.00000097"
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                           yFract="0.49999953"
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                           zFract="0.30585662"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
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                           xFract="0.66666689"
                           y3="4.29747"
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                           zFract="0.2803688"/>
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                           xFract="0.03395422"
                           y3="5.77341"
                           yFract="0.72769909"
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                           id="a75"
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                           xFract="0.39421761"
                           y3="7.25781"
                           yFract="0.91479763"
                           z3="0.41124"
                           zFract="0.01418005"/>
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                           xFract="0.34815761"
                           y3="5.43596"
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                           z3="0.7677"
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                           id="a77"
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                           xFract="0.68332364"
                           y3="7.16181"
                           yFract="0.90269748"
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                           id="a78"
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                           xFract="0.68648546"
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                           z3="1.38853"
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                           xFract="0.02102825"
                           y3="6.7842"
                           yFract="0.8551023"
                           z3="2.13239"
                           zFract="0.07352739"/>
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                           xFract="0.00225271"
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                           yFract="0.62453147"
                           z3="2.33101"
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                           xFract="0.36030788"
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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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s6;s3s6s8;s4s5s7;s3s6;s5s9;s7s10s12;s8s9s12;s8s10s14;s10s12s14s15;s10s16;s13s16s17;s17s18;;s14s15s16s20;s7s10s13s17s19;s11;s2s4s5;s3s5s24;;;s26s27;;s27s28s29;s29;s26;s27;s28s32s33;s30s33;s33s34s35;s31s35;;s33s36;s33s35s39;s24s25s35s36s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s27s28;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s10s15s51;s52s53s55s56;s2s51;s4s10s17s22s53s57s58;s19s22s58s60;s15s17s57s60;s56s58s62;s17s19s60s61s62;s58s63s64;s19s61s64s65;s65s66;s15s21s48s62;s62s64s68;s55s58s61s67;s2s3s6s11s44s46s59;s50s52s53;s4s24s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s1s74s76;s33s49s74s79;s76s79;s35s40s76s79s80s81;;s31s35s37s42s81s82s83;s38s40s79s80s82;s31s37s83s84;s38s42s81s82s84s85;s38s83s87;s72s73s83s84s86s87s88;s72s83s88s89;s40s44s46s59s71s85;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s19s48s64;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.72694"
                           xFract="0.05796931"
                           y3="7.66389"
                           yFract="0.96598125"
                           z3="0.17246"
                           zFract="0.00594663"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.55074"
                           xFract="0.00274429"
                           y3="3.09679"
                           yFract="0.39032933"
                           z3="11.00199"
                           zFract="0.37936194"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.86525"
                           xFract="0.99922005"
                           y3="0.94817"
                           yFract="0.11951038"
                           z3="11.01561"
                           zFract="0.37983158"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.62314"
                           xFract="0.29370961"
                           y3="2.74938"
                           yFract="0.34654066"
                           z3="11.89515"
                           zFract="0.41015918"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.30235"
                           xFract="0.3362718"
                           y3="0.70965"
                           yFract="0.08944656"
                           z3="11.71723"
                           zFract="0.40402429"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.24225"
                           xFract="0.64881481"
                           y3="2.43546"
                           yFract="0.30697318"
                           z3="12.53149"
                           zFract="0.43210096"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.51765"
                           xFract="0.65622766"
                           y3="0.24975"
                           yFract="0.03147929"
                           z3="12.47551"
                           zFract="0.4301707"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.05917"
                           xFract="0.99079509"
                           y3="0.04448"
                           yFract="0.0056064"
                           z3="13.01193"
                           zFract="0.44866711"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.95518"
                           xFract="0.315029"
                           y3="1.71987"
                           yFract="0.21677793"
                           z3="13.95978"
                           zFract="0.48135013"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.48518"
                           xFract="0.30762166"
                           y3="3.66719"
                           yFract="0.46222438"
                           z3="14.03707"
                           zFract="0.48401518"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.33709"
                           xFract="0.63900259"
                           y3="1.42418"
                           yFract="0.17950821"
                           z3="14.5622"
                           zFract="0.5021223"/>
                     <atom elementType="Cu"
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                           x3="8.14517"
                           xFract="0.67854352"
                           y3="3.24648"
                           yFract="0.40919674"
                           z3="14.61798"
                           zFract="0.50404566"/>
                     <atom elementType="Cu"
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                           x3="8.75039"
                           xFract="0.99147251"
                           y3="0.88433"
                           yFract="0.11146379"
                           z3="15.29947"
                           zFract="0.52754426"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.4023"
                           xFract="0.99810523"
                           y3="2.84172"
                           yFract="0.35817949"
                           z3="15.43572"
                           zFract="0.53224233"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.9460"
                           xFract="0.29267619"
                           y3="0.70556"
                           yFract="0.08893104"
                           z3="16.32006"
                           zFract="0.56273544"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.69675"
                           xFract="0.30718246"
                           y3="2.70592"
                           yFract="0.34106283"
                           z3="16.1150"
                           zFract="0.55566472"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.62301"
                           xFract="0.97342986"
                           y3="2.1320"
                           yFract="0.26872411"
                           z3="13.07705"
                           zFract="0.45091253"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.82531"
                           xFract="0.05517355"
                           y3="1.68837"
                           yFract="0.21280756"
                           z3="0.04112"
                           zFract="0.00141787"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.67861"
                           xFract="0.35886401"
                           y3="3.39591"
                           yFract="0.42803138"
                           z3="0.55654"
                           zFract="0.01919017"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10565"
                           xFract="0.36876045"
                           y3="1.37129"
                           yFract="0.17284179"
                           z3="0.49847"
                           zFract="0.01718785"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.24796"
                           xFract="0.71638689"
                           y3="2.99707"
                           yFract="0.37776031"
                           z3="1.32372"
                           zFract="0.04564347"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.5652"
                           xFract="0.68393513"
                           y3="1.25795"
                           yFract="0.15855605"
                           z3="1.34395"
                           zFract="0.04634102"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.55251"
                           xFract="0.9925683"
                           y3="3.0806"
                           yFract="0.38828869"
                           z3="2.40622"
                           zFract="0.08296938"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.92721"
                           xFract="0.02154892"
                           y3="0.92189"
                           yFract="0.11619797"
                           z3="2.19623"
                           zFract="0.07572867"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.67199"
                           xFract="0.32148638"
                           y3="2.53374"
                           yFract="0.31936071"
                           z3="2.86588"
                           zFract="0.09881901"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.07627"
                           xFract="0.3226349"
                           y3="0.5680"
                           yFract="0.07159254"
                           z3="2.62374"
                           zFract="0.09046973"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.1784"
                           xFract="0.67284268"
                           y3="2.11897"
                           yFract="0.26708177"
                           z3="3.70295"
                           zFract="0.1276822"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42913"
                           xFract="0.65164025"
                           y3="0.18683"
                           yFract="0.02354865"
                           z3="3.80769"
                           zFract="0.13129376"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.70833"
                           xFract="0.99505638"
                           y3="2.02202"
                           yFract="0.25486188"
                           z3="4.38773"
                           zFract="0.15129425"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.53295"
                           xFract="0.01214522"
                           y3="7.88075"
                           yFract="0.99331498"
                           z3="4.66168"
                           zFract="0.16074037"/>
                     <atom elementType="Cu"
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                           xFract="0.30906796"
                           y3="1.69034"
                           yFract="0.21305587"
                           z3="5.20041"
                           zFract="0.17931644"/>
                     <atom elementType="Cu"
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                           xFract="0.33343568"
                           y3="3.56728"
                           yFract="0.4496314"
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                     <atom elementType="Cu"
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                           xFract="0.66635997"
                           y3="1.29183"
                           yFract="0.16282639"
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                     <atom elementType="Cu"
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                           xFract="0.6638655"
                           y3="3.16014"
                           yFract="0.39831417"
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                     <atom elementType="Cu"
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                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
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                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
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                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
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                           xFract="0.64498862"
                           y3="0.3611"
                           yFract="0.0455142"
                           z3="16.64575"
                           zFract="0.57396563"/>
                     <atom elementType="Cu"
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                           x3="7.29856"
                           xFract="0.66125934"
                           y3="2.38101"
                           yFract="0.30011013"
                           z3="16.6381"
                           zFract="0.57370184"/>
                     <atom elementType="Cu"
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                           xFract="0.0213191"
                           y3="3.9039"
                           yFract="0.49206006"
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                     <atom elementType="Cu"
                           id="a50"
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           xFract="0.66666613"
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                           yFract="0.91666685"
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                     <atom elementType="Cu"
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.62901"
                           xFract="0.96335528"
                           y3="7.13824"
                           yFract="0.89972664"
                           z3="10.89699"
                           zFract="0.37574142"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.05353"
                           xFract="0.98128658"
                           y3="5.03085"
                           yFract="0.63410445"
                           z3="11.00146"
                           zFract="0.37934367"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.2147"
                           xFract="0.32986028"
                           y3="6.78961"
                           yFract="0.8557842"
                           z3="11.63196"
                           zFract="0.40108407"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.52611"
                           xFract="0.34915982"
                           y3="4.53012"
                           yFract="0.57099084"
                           z3="11.78484"
                           zFract="0.40635556"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.30396"
                           xFract="0.63003171"
                           y3="6.37155"
                           yFract="0.80309058"
                           z3="12.5335"
                           zFract="0.43217026"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.93758"
                           xFract="0.67285142"
                           y3="4.27343"
                           yFract="0.53863681"
                           z3="12.56428"
                           zFract="0.4332316"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.15679"
                           xFract="0.97246076"
                           y3="4.0201"
                           yFract="0.50670628"
                           z3="13.34762"
                           zFract="0.46024211"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.1635"
                           xFract="0.3257894"
                           y3="5.54253"
                           yFract="0.69859824"
                           z3="13.8812"
                           zFract="0.47864059"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.80112"
                           xFract="0.31276326"
                           y3="7.67738"
                           yFract="0.96768157"
                           z3="13.94245"
                           zFract="0.48075257"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.52683"
                           xFract="0.65712838"
                           y3="5.15104"
                           yFract="0.64925358"
                           z3="14.88546"
                           zFract="0.51326869"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="10.94996"
                           xFract="0.62261484"
                           y3="7.23629"
                           yFract="0.91208518"
                           z3="14.83735"
                           zFract="0.5116098"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="11.74201"
                           xFract="0.94371033"
                           y3="5.02197"
                           yFract="0.63298519"
                           z3="15.67504"
                           zFract="0.54049437"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="13.56922"
                           xFract="0.98024834"
                           y3="6.89748"
                           yFract="0.86938048"
                           z3="15.19657"
                           zFract="0.52399614"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.32914"
                           xFract="0.31469678"
                           y3="4.63066"
                           yFract="0.58366322"
                           z3="16.22139"
                           zFract="0.55933318"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.67305"
                           xFract="0.28613709"
                           y3="6.55984"
                           yFract="0.82682325"
                           z3="16.18575"
                           zFract="0.55810427"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="12.81993"
                           xFract="0.99200171"
                           y3="5.86323"
                           yFract="0.73902029"
                           z3="13.22335"
                           zFract="0.45595713"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="3.23896"
                           xFract="0.00000097"
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s6;s3s6s8;s4s5s7;s3s6;s5s9;s7s10s12;s8s9s12;s8s10s14;s10s12s14s15;s10s16;s13s16s17;s17s18;;s14s15s16s20;s7s10s13s17s19;s11;s2s4s5;s3s5s24;;;s26s27;;s27s28s29;s29;s26;s27;s28s32s33;s30s33;s33s34s35;s31s35;;s33s36;s33s35s39;s24s25s35s36s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21;s27s28;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s10s15s51;s52s53s55s56;s2s51;s4s10s17s22s53s57s58;s19s22s58s60;s15s17s57s60;s56s58;s17s19s60s61s62;s58s63s64;s19s61s64s65;s65s66;s15s21s48s62;s62s64s68;s55s58s61s67;s2s3s6s11s44s46s59;s50s52s53;s4s24s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s1s74s76;s33s49s74s79;s76s79;s35s40s76s79s80s81;s81;s31s35s37s42s81s82s83;s83;s31s37s83s84s85;s38s42s81s82s84;s38s83s87;s72s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s38s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s19s48s64;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.73152"
                           xFract="0.05851879"
                           y3="7.66405"
                           yFract="0.96600142"
                           z3="0.16505"
                           zFract="0.00569112"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.54225"
                           xFract="0.00139632"
                           y3="3.09976"
                           yFract="0.39070368"
                           z3="11.00158"
                           zFract="0.37934781"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.8721"
                           xFract="0.99947309"
                           y3="0.95405"
                           yFract="0.12025152"
                           z3="11.01429"
                           zFract="0.37978606"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.62436"
                           xFract="0.29504306"
                           y3="2.73765"
                           yFract="0.34506218"
                           z3="11.89676"
                           zFract="0.4102147"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.29543"
                           xFract="0.33460346"
                           y3="0.71772"
                           yFract="0.09046373"
                           z3="11.71449"
                           zFract="0.40392981"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.24187"
                           xFract="0.64910567"
                           y3="2.43211"
                           yFract="0.30655094"
                           z3="12.52735"
                           zFract="0.4319582"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.51632"
                           xFract="0.655772"
                           y3="0.25264"
                           yFract="0.03184356"
                           z3="12.47838"
                           zFract="0.43026966"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.05273"
                           xFract="0.99077216"
                           y3="0.03682"
                           yFract="0.00464091"
                           z3="13.01509"
                           zFract="0.44877607"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.95273"
                           xFract="0.31475466"
                           y3="1.71959"
                           yFract="0.21674263"
                           z3="13.95936"
                           zFract="0.48133564"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.4772"
                           xFract="0.30618946"
                           y3="3.67162"
                           yFract="0.46278275"
                           z3="14.03167"
                           zFract="0.48382898"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.33033"
                           xFract="0.63790256"
                           y3="1.42681"
                           yFract="0.1798397"
                           z3="14.55448"
                           zFract="0.5018561"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.13768"
                           xFract="0.67803296"
                           y3="3.24237"
                           yFract="0.4086787"
                           z3="14.62048"
                           zFract="0.50413186"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.7427"
                           xFract="0.99077289"
                           y3="0.88185"
                           yFract="0.1111512"
                           z3="15.29501"
                           zFract="0.52739047"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.40066"
                           xFract="0.99749634"
                           y3="2.84575"
                           yFract="0.35868745"
                           z3="15.42748"
                           zFract="0.5319582"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.93372"
                           xFract="0.29085009"
                           y3="0.70863"
                           yFract="0.089318"
                           z3="16.31482"
                           zFract="0.56255476"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.69322"
                           xFract="0.30682618"
                           y3="2.70513"
                           yFract="0.34096325"
                           z3="16.11758"
                           zFract="0.55575368"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.62435"
                           xFract="0.97495762"
                           y3="2.11849"
                           yFract="0.26702127"
                           z3="13.07256"
                           zFract="0.45075771"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.83168"
                           xFract="0.05680925"
                           y3="1.67995"
                           yFract="0.21174628"
                           z3="0.03491"
                           zFract="0.00120374"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.6875"
                           xFract="0.36016961"
                           y3="3.39385"
                           yFract="0.42777173"
                           z3="0.55466"
                           zFract="0.01912535"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10659"
                           xFract="0.36917198"
                           y3="1.36836"
                           yFract="0.17247248"
                           z3="0.48875"
                           zFract="0.01685269"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.25167"
                           xFract="0.7175025"
                           y3="2.99055"
                           yFract="0.3769385"
                           z3="1.32244"
                           zFract="0.04559933"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.56809"
                           xFract="0.68495553"
                           y3="1.25137"
                           yFract="0.15772668"
                           z3="1.34299"
                           zFract="0.04630792"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.5453"
                           xFract="0.99179889"
                           y3="3.0794"
                           yFract="0.38813744"
                           z3="2.40006"
                           zFract="0.08275698"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.91539"
                           xFract="0.02055505"
                           y3="0.91727"
                           yFract="0.11561565"
                           z3="2.19908"
                           zFract="0.07582694"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.67977"
                           xFract="0.32298161"
                           y3="2.52844"
                           yFract="0.31869268"
                           z3="2.86219"
                           zFract="0.09869178"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.08213"
                           xFract="0.32476523"
                           y3="0.55405"
                           yFract="0.06983424"
                           z3="2.62211"
                           zFract="0.09041353"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.17309"
                           xFract="0.67264773"
                           y3="2.1144"
                           yFract="0.26650575"
                           z3="3.70009"
                           zFract="0.12758359"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42821"
                           xFract="0.65108498"
                           y3="0.19121"
                           yFract="0.02410072"
                           z3="3.80313"
                           zFract="0.13113653"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.71056"
                           xFract="0.99563932"
                           y3="2.01897"
                           yFract="0.25447745"
                           z3="4.39007"
                           zFract="0.15137493"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.5349"
                           xFract="0.01230235"
                           y3="7.88158"
                           yFract="0.99341959"
                           z3="4.6580"
                           zFract="0.16061348"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.87612"
                           xFract="0.30817141"
                           y3="1.69105"
                           yFract="0.21314536"
                           z3="5.20809"
                           zFract="0.17958125"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.60831"
                           xFract="0.33334081"
                           y3="3.56293"
                           yFract="0.44908311"
                           z3="5.13912"
                           zFract="0.17720308"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.44624"
                           xFract="0.66671605"
                           y3="1.28302"
                           yFract="0.16171595"
                           z3="5.92215"
                           zFract="0.20420291"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.95872"
                           xFract="0.66429321"
                           y3="3.15945"
                           yFract="0.3982272"
                           z3="5.85829"
                           zFract="0.20200094"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.51139"
                           xFract="0.64461889"
                           y3="0.35721"
                           yFract="0.04502389"
                           z3="16.6431"
                           zFract="0.57387425"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.29262"
                           xFract="0.66058325"
                           y3="2.38044"
                           yFract="0.30003828"
                           z3="16.63293"
                           zFract="0.57352358"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.35834"
                           xFract="0.02133757"
                           y3="3.9015"
                           yFract="0.49175756"
                           z3="0.19798"
                           zFract="0.00682659"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.62396"
                           xFract="0.96296656"
                           y3="7.13591"
                           yFract="0.89943296"
                           z3="10.89184"
                           zFract="0.37556384"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.05909"
                           xFract="0.98198532"
                           y3="5.03073"
                           yFract="0.63408933"
                           z3="11.00695"
                           zFract="0.37953297"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.2069"
                           xFract="0.32925497"
                           y3="6.78606"
                           yFract="0.85533674"
                           z3="11.63233"
                           zFract="0.40109683"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.52062"
                           xFract="0.34778505"
                           y3="4.53703"
                           yFract="0.5718618"
                           z3="11.77612"
                           zFract="0.40605488"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.30714"
                           xFract="0.63102036"
                           y3="6.36564"
                           yFract="0.80234566"
                           z3="12.53745"
                           zFract="0.43230646"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.93667"
                           xFract="0.67121039"
                           y3="4.28859"
                           yFract="0.54054762"
                           z3="12.56823"
                           zFract="0.4333678"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.1579"
                           xFract="0.97257969"
                           y3="4.02028"
                           yFract="0.50672897"
                           z3="13.3551"
                           zFract="0.46050003"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.15555"
                           xFract="0.32432965"
                           y3="5.54727"
                           yFract="0.69919568"
                           z3="13.87994"
                           zFract="0.47859715"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.79942"
                           xFract="0.31190898"
                           y3="7.68377"
                           yFract="0.96848699"
                           z3="13.9430"
                           zFract="0.48077153"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.51672"
                           xFract="0.655538"
                           y3="5.15443"
                           yFract="0.64968087"
                           z3="14.88497"
                           zFract="0.5132518"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="10.94932"
                           xFract="0.62256505"
                           y3="7.2360"
                           yFract="0.91204862"
                           z3="14.84145"
                           zFract="0.51175118"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="11.73835"
                           xFract="0.94332387"
                           y3="5.02132"
                           yFract="0.63290326"
                           z3="15.6812"
                           zFract="0.54070677"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="13.56333"
                           xFract="0.97902787"
                           y3="6.90237"
                           yFract="0.86999683"
                           z3="15.1975"
                           zFract="0.52402821"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.32429"
                           xFract="0.31456166"
                           y3="4.62606"
                           yFract="0.58308342"
                           z3="16.21883"
                           zFract="0.55924491"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.67213"
                           xFract="0.28565543"
                           y3="6.56349"
                           yFract="0.82728331"
                           z3="16.1846"
                           zFract="0.55806461"/>
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                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s6;s3s6s8;s4s5s7;s3s6;s5s9;s7s10s12;s8s9s12;s8s10s14;s10s12s14s15;s10s16;s13s16s17;s17s18;;s14s15s16s20;s7s10s13s17s19;s11;s2s4s5;s3s5s24;;;s26s27;;s27s28s29;s29;s26;s27;s28s32s33;s30s33;s33s34s35;s31s35;;s33s36;s33s35s39;s24s25s35s36s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21;s27s28;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s10s15s51;s52s53s55s56;s2s51;s4s10s17s22s53s57s58;s19s22s58s60;s15s17s57s60;s56s58;s17s19s60s61s62;s58s63s64;s19s61s64s65;s65s66;s15s21s48s62;s62s64s68;s55s58s61s67;s2s3s6s11s44s46s59;s50s52s53;s4s24s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s1s74s76;s33s49s74s79;s76s79;s35s40s76s79s80s81;s81;s31s35s37s42s81s82s83;s83;s31s37s83s84s85;s38s42s81s82s84;s38s83s87;s72s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s38s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s19s48s64;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.73554"
                           xFract="0.05894467"
                           y3="7.66475"
                           yFract="0.96608965"
                           z3="0.15747"
                           zFract="0.00542976"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.6295"
                           xFract="0.99993357"
                           y3="3.10185"
                           yFract="0.39096711"
                           z3="11.00116"
                           zFract="0.37933332"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.87924"
                           xFract="0.99963692"
                           y3="0.96117"
                           yFract="0.12114895"
                           z3="11.01246"
                           zFract="0.37972296"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.62778"
                           xFract="0.2966109"
                           y3="2.72629"
                           yFract="0.34363033"
                           z3="11.89785"
                           zFract="0.41025228"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.28763"
                           xFract="0.33281436"
                           y3="0.72591"
                           yFract="0.09149602"
                           z3="11.71225"
                           zFract="0.40385257"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.24088"
                           xFract="0.64942507"
                           y3="2.42773"
                           yFract="0.30599887"
                           z3="12.52288"
                           zFract="0.43180407"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.51582"
                           xFract="0.65537044"
                           y3="0.25601"
                           yFract="0.03226832"
                           z3="12.4822"
                           zFract="0.43040138"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.04588"
                           xFract="0.9907228"
                           y3="0.02892"
                           yFract="0.00364517"
                           z3="13.01934"
                           zFract="0.44892262"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.94978"
                           xFract="0.31451034"
                           y3="1.7184"
                           yFract="0.21659264"
                           z3="13.9593"
                           zFract="0.48133357"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.46993"
                           xFract="0.30479755"
                           y3="3.67652"
                           yFract="0.46340036"
                           z3="14.02639"
                           zFract="0.48364692"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.32403"
                           xFract="0.63696521"
                           y3="1.42839"
                           yFract="0.18003885"
                           z3="14.54737"
                           zFract="0.50161094"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.12937"
                           xFract="0.67737475"
                           y3="3.23872"
                           yFract="0.40821865"
                           z3="14.62351"
                           zFract="0.50423634"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.73502"
                           xFract="0.99004224"
                           y3="0.87969"
                           yFract="0.11087895"
                           z3="15.29093"
                           zFract="0.52724979"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.39907"
                           xFract="0.9968926"
                           y3="2.84979"
                           yFract="0.35919666"
                           z3="15.41981"
                           zFract="0.53169373"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.92202"
                           xFract="0.28910167"
                           y3="0.71164"
                           yFract="0.08969739"
                           z3="16.3094"
                           zFract="0.56236787"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.68987"
                           xFract="0.30652036"
                           y3="2.70406"
                           yFract="0.34082839"
                           z3="16.12068"
                           zFract="0.55586058"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.62641"
                           xFract="0.9767185"
                           y3="2.10355"
                           yFract="0.26513818"
                           z3="13.06856"
                           zFract="0.45061978"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.83754"
                           xFract="0.05832046"
                           y3="1.67214"
                           yFract="0.21076188"
                           z3="0.02912"
                           zFract="0.00100409"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.69659"
                           xFract="0.36147874"
                           y3="3.3920"
                           yFract="0.42753855"
                           z3="0.55353"
                           zFract="0.01908638"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10829"
                           xFract="0.36959267"
                           y3="1.36627"
                           yFract="0.17220905"
                           z3="0.47962"
                           zFract="0.01653788"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.25477"
                           xFract="0.71837439"
                           y3="2.9857"
                           yFract="0.37632719"
                           z3="1.32123"
                           zFract="0.04555761"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.57041"
                           xFract="0.68597208"
                           y3="1.24413"
                           yFract="0.15681413"
                           z3="1.3424"
                           zFract="0.04628758"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.53737"
                           xFract="0.99103837"
                           y3="3.07723"
                           yFract="0.38786393"
                           z3="2.39237"
                           zFract="0.08249182"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.90199"
                           xFract="0.01936101"
                           y3="0.9127"
                           yFract="0.11503963"
                           z3="2.20223"
                           zFract="0.07593556"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.68876"
                           xFract="0.32464441"
                           y3="2.52296"
                           yFract="0.31800196"
                           z3="2.85881"
                           zFract="0.09857523"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.08971"
                           xFract="0.32711907"
                           y3="0.53999"
                           yFract="0.06806207"
                           z3="2.62152"
                           zFract="0.09039319"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.16798"
                           xFract="0.67247445"
                           y3="2.10986"
                           yFract="0.26593351"
                           z3="3.69667"
                           zFract="0.12746566"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.4281"
                           xFract="0.65055008"
                           y3="0.19638"
                           yFract="0.02475236"
                           z3="3.79739"
                           zFract="0.13093861"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.71236"
                           xFract="0.9962458"
                           y3="2.01516"
                           yFract="0.25399722"
                           z3="4.3927"
                           zFract="0.15146562"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.53632"
                           xFract="0.01237587"
                           y3="7.88259"
                           yFract="0.9935469"
                           z3="4.65222"
                           zFract="0.16041418"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.87072"
                           xFract="0.30745108"
                           y3="1.69158"
                           yFract="0.21321216"
                           z3="5.21498"
                           zFract="0.17981883"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.60384"
                           xFract="0.33318808"
                           y3="3.55897"
                           yFract="0.44858398"
                           z3="5.13399"
                           zFract="0.17702619"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.44129"
                           xFract="0.66701427"
                           y3="1.2740"
                           yFract="0.16057904"
                           z3="5.92917"
                           zFract="0.20444496"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.96232"
                           xFract="0.66471057"
                           y3="3.15972"
                           yFract="0.39826123"
                           z3="5.86131"
                           zFract="0.20210507"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.50544"
                           xFract="0.64423801"
                           y3="0.3537"
                           yFract="0.04458148"
                           z3="16.64095"
                           zFract="0.57380012"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.28627"
                           xFract="0.65988173"
                           y3="2.37962"
                           yFract="0.29993493"
                           z3="16.62855"
                           zFract="0.57337255"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.35626"
                           xFract="0.02139732"
                           y3="3.89836"
                           yFract="0.49136178"
                           z3="0.20114"
                           zFract="0.00693555"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.62013"
                           xFract="0.96295943"
                           y3="7.13129"
                           yFract="0.89885064"
                           z3="10.88826"
                           zFract="0.3754404"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.06539"
                           xFract="0.98276335"
                           y3="5.03073"
                           yFract="0.63408933"
                           z3="11.01289"
                           zFract="0.37973779"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.1974"
                           xFract="0.3285829"
                           y3="6.78109"
                           yFract="0.85471031"
                           z3="11.63396"
                           zFract="0.40115303"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.51434"
                           xFract="0.34619979"
                           y3="4.54506"
                           yFract="0.57287392"
                           z3="11.76733"
                           zFract="0.40575179"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.31163"
                           xFract="0.63223634"
                           y3="6.35908"
                           yFract="0.80151882"
                           z3="12.54196"
                           zFract="0.43246197"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.93488"
                           xFract="0.66936488"
                           y3="4.3047"
                           yFract="0.54257818"
                           z3="12.57114"
                           zFract="0.43346814"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.15966"
                           xFract="0.97272949"
                           y3="4.02095"
                           yFract="0.50681342"
                           z3="13.36237"
                           zFract="0.46075071"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.1482"
                           xFract="0.32289156"
                           y3="5.55253"
                           yFract="0.69985867"
                           z3="13.87904"
                           zFract="0.47856611"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.7970"
                           xFract="0.31099705"
                           y3="7.68985"
                           yFract="0.96925333"
                           z3="13.9435"
                           zFract="0.48078877"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.50631"
                           xFract="0.65380268"
                           y3="5.15889"
                           yFract="0.65024302"
                           z3="14.88466"
                           zFract="0.51324111"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="10.94958"
                           xFract="0.62264657"
                           y3="7.23551"
                           yFract="0.91198686"
                           z3="14.8449"
                           zFract="0.51187014"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="11.73599"
                           xFract="0.94310401"
                           y3="5.02061"
                           yFract="0.63281377"
                           z3="15.68751"
                           zFract="0.54092435"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="13.5573"
                           xFract="0.97778002"
                           y3="6.90736"
                           yFract="0.87062578"
                           z3="15.19903"
                           zFract="0.52408097"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.31931"
                           xFract="0.31443065"
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                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5;s2s3;s3s8;s4s5s7;s3;s5s8s9;s7s10s12;s8s9s12;s8s10s14;s10s12s14s15;s10s16;s13s16s17;s17s18;;s14s15s16s20;s6s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;;s27s28s29;s29;s26;s27;s28s32s33;s30s33;s33s34s35;s31s35;;s33s36;s33s35s39;s24s25s35s36s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21;s27s28;;s2s4s50;s50;s4s6s50s51s52;s52;s6s52s53s54;s50s51s53;s2s4s8s10s15s51;s52s53s55s56;s2s51;s4s6s10s17s22s53s57s58;s6s19s22s58s60;s15s17s57s60;s56s58;s17s19s60s61s62;s58s63s64;s19s61s64s65;s65s66;s15s21s48s62;s62s64s68;s55s58s61s67;s2s3s11s44s46s59;s50s52s53;s4s24s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s1s74s76;s33s49s74s79;s76s78s79;s35s40s76s79s80s81;s81;s31s35s37s42s81s82s83;s83;s31s37s83s84s85;s38s42s81s82s84;s38s83s87;s72s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s38s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s19s48s64;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.73899"
                           xFract="0.05925779"
                           y3="7.66587"
                           yFract="0.96623082"
                           z3="0.14982"
                           zFract="0.00516598"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.61793"
                           xFract="0.99837766"
                           y3="3.10311"
                           yFract="0.39112593"
                           z3="11.0008"
                           zFract="0.37932091"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.88654"
                           xFract="0.99971261"
                           y3="0.96936"
                           yFract="0.12218124"
                           z3="11.01017"
                           zFract="0.379644"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.63324"
                           xFract="0.29838429"
                           y3="2.71539"
                           yFract="0.34225646"
                           z3="11.89837"
                           zFract="0.41027021"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.27901"
                           xFract="0.33093003"
                           y3="0.73404"
                           yFract="0.09252075"
                           z3="11.7105"
                           zFract="0.40379223"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23935"
                           xFract="0.6497655"
                           y3="2.42248"
                           yFract="0.30533714"
                           z3="12.51811"
                           zFract="0.4316396"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.51606"
                           xFract="0.65501892"
                           y3="0.25979"
                           yFract="0.03274476"
                           z3="12.48686"
                           zFract="0.43056206"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.03865"
                           xFract="0.99064567"
                           y3="0.02083"
                           yFract="0.00262548"
                           z3="13.02451"
                           zFract="0.44910088"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.94636"
                           xFract="0.3142957"
                           y3="1.71634"
                           yFract="0.21633299"
                           z3="13.9596"
                           zFract="0.48134392"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.46338"
                           xFract="0.30345119"
                           y3="3.68185"
                           yFract="0.46407217"
                           z3="14.02125"
                           zFract="0.48346969"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.31817"
                           xFract="0.63618505"
                           y3="1.42895"
                           yFract="0.18010944"
                           z3="14.5409"
                           zFract="0.50138785"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.12033"
                           xFract="0.67657698"
                           y3="3.23556"
                           yFract="0.40782035"
                           z3="14.62689"
                           zFract="0.50435289"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.72735"
                           xFract="0.98928055"
                           y3="0.87785"
                           yFract="0.11064703"
                           z3="15.28723"
                           zFract="0.52712221"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.39748"
                           xFract="0.99628786"
                           y3="2.85384"
                           yFract="0.35970714"
                           z3="15.41271"
                           zFract="0.53144891"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.91093"
                           xFract="0.28743967"
                           y3="0.71454"
                           yFract="0.09006291"
                           z3="16.30384"
                           zFract="0.56217615"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.68669"
                           xFract="0.30626376"
                           y3="2.70271"
                           yFract="0.34065823"
                           z3="16.12425"
                           zFract="0.55598367"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.62906"
                           xFract="0.97866214"
                           y3="2.08752"
                           yFract="0.26311771"
                           z3="13.06508"
                           zFract="0.45049979"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.84289"
                           xFract="0.05970919"
                           y3="1.66492"
                           yFract="0.20985185"
                           z3="0.02377"
                           zFract="0.00081962"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.70586"
                           xFract="0.36279094"
                           y3="3.39034"
                           yFract="0.42732932"
                           z3="0.55314"
                           zFract="0.01907294"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11077"
                           xFract="0.37003103"
                           y3="1.36496"
                           yFract="0.17204393"
                           z3="0.47111"
                           zFract="0.01624444"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.25723"
                           xFract="0.71900691"
                           y3="2.98244"
                           yFract="0.37591629"
                           z3="1.32006"
                           zFract="0.04551727"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.57214"
                           xFract="0.68697829"
                           y3="1.23627"
                           yFract="0.15582343"
                           z3="1.34215"
                           zFract="0.04627896"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.52889"
                           xFract="0.99031278"
                           y3="3.07404"
                           yFract="0.38746185"
                           z3="2.38338"
                           zFract="0.08218183"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.88728"
                           xFract="0.01800518"
                           y3="0.90813"
                           yFract="0.11446361"
                           z3="2.20567"
                           zFract="0.07605417"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.69876"
                           xFract="0.32644708"
                           y3="2.51733"
                           yFract="0.31729234"
                           z3="2.85571"
                           zFract="0.09846834"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.09876"
                           xFract="0.32965646"
                           y3="0.52591"
                           yFract="0.06628738"
                           z3="2.62187"
                           zFract="0.09040525"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.1631"
                           xFract="0.67232151"
                           y3="2.1054"
                           yFract="0.26537136"
                           z3="3.69277"
                           zFract="0.12733118"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42874"
                           xFract="0.65003722"
                           y3="0.20225"
                           yFract="0.02549224"
                           z3="3.79056"
                           zFract="0.1307031"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.71371"
                           xFract="0.99686325"
                           y3="2.01069"
                           yFract="0.25343381"
                           z3="4.39552"
                           zFract="0.15156285"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.53717"
                           xFract="0.01236186"
                           y3="7.88377"
                           yFract="0.99369563"
                           z3="4.64446"
                           zFract="0.16014661"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.86662"
                           xFract="0.30691248"
                           y3="1.6919"
                           yFract="0.2132525"
                           z3="5.22104"
                           zFract="0.18002778"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.59928"
                           xFract="0.33298895"
                           y3="3.55536"
                           yFract="0.44812897"
                           z3="5.1290"
                           zFract="0.17685413"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.4358"
                           xFract="0.66725488"
                           y3="1.26489"
                           yFract="0.15943079"
                           z3="5.93599"
                           zFract="0.20468013"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.96652"
                           xFract="0.66511128"
                           y3="3.16089"
                           yFract="0.3984087"
                           z3="5.86464"
                           zFract="0.20221989"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.4997"
                           xFract="0.64383971"
                           y3="0.35062"
                           yFract="0.04419327"
                           z3="16.6393"
                           zFract="0.57374322"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.27952"
                           xFract="0.65916006"
                           y3="2.37851"
                           yFract="0.29979502"
                           z3="16.62499"
                           zFract="0.5732498"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.35397"
                           xFract="0.02150575"
                           y3="3.89448"
                           yFract="0.49087274"
                           z3="0.20396"
                           zFract="0.00703279"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.61756"
                           xFract="0.96332267"
                           y3="7.12454"
                           yFract="0.89799985"
                           z3="10.88624"
                           zFract="0.37537074"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.07233"
                           xFract="0.9836184"
                           y3="5.03075"
                           yFract="0.63409185"
                           z3="11.01912"
                           zFract="0.37995261"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.18637"
                           xFract="0.32785296"
                           y3="6.77482"
                           yFract="0.85392002"
                           z3="11.63682"
                           zFract="0.40125165"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.50735"
                           xFract="0.34442602"
                           y3="4.55409"
                           yFract="0.57401209"
                           z3="11.75856"
                           zFract="0.40544939"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.31727"
                           xFract="0.63364172"
                           y3="6.35205"
                           yFract="0.80063273"
                           z3="12.54696"
                           zFract="0.43263438"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.93224"
                           xFract="0.66734987"
                           y3="4.32145"
                           yFract="0.5446894"
                           z3="12.5731"
                           zFract="0.43353572"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.16196"
                           xFract="0.97290564"
                           y3="4.02202"
                           yFract="0.50694829"
                           z3="13.36935"
                           zFract="0.46099138"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.14138"
                           xFract="0.32147153"
                           y3="5.55826"
                           yFract="0.7005809"
                           z3="13.87851"
                           zFract="0.47854784"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.79392"
                           xFract="0.31004091"
                           y3="7.69556"
                           yFract="0.96997304"
                           z3="13.9439"
                           zFract="0.48080256"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.49567"
                           xFract="0.65193711"
                           y3="5.16436"
                           yFract="0.65093248"
                           z3="14.88455"
                           zFract="0.51323732"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="10.95065"
                           xFract="0.62285131"
                           y3="7.23479"
                           yFract="0.91189611"
                           z3="14.84765"
                           zFract="0.51196496"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="11.73483"
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                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5;s2s3;s3s8;s4s5s7;s3;s5s8s9;s7s10s12;s8s9s12;s8s10s14;s10s12s14s15;s10s16;s13s16s17;s17s18;;s14s15s16s20;s6s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;;s27s28s29;s29;s26;s27;s28s32s33;s30s33;s33s34s35;s31s35;;s33s36;s33s35s39;s24s25s35s36s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21;s27s28;;s2s4s50;s50;s4s6s50s51s52;s52;s6s52s53s54;s50s51s53;s2s4s8s10s15s51;s52s53s55s56;s2s51;s4s6s10s17s22s53s57s58;s6s19s22s58s60;s15s17s57s60;s56s58;s17s19s60s61s62;s58s63s64;s19s61s64s65;s65s66;s15s21s48s62;s62s64s68;s55s58s61s67;s2s3s11s44s46s59;s50s52s53;s4s24s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s1s74s76;s33s49s74s79;s76s78s79;s35s40s76s79s80s81;s78s81;s31s35s37s42s81s82s83;s83;s31s37s83s84s85;s38s42s81s82s84;s38s83s87;s72s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s38s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s19s48s64;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.74186"
                           xFract="0.05947509"
                           y3="7.66723"
                           yFract="0.96640223"
                           z3="0.14222"
                           zFract="0.00490392"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.60515"
                           xFract="0.99674997"
                           y3="3.1036"
                           yFract="0.39118769"
                           z3="11.00055"
                           zFract="0.37931229"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.89387"
                           xFract="0.99970226"
                           y3="0.97844"
                           yFract="0.12332571"
                           z3="11.00749"
                           zFract="0.37955159"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.64056"
                           xFract="0.30033293"
                           y3="2.70503"
                           yFract="0.34095065"
                           z3="11.89828"
                           zFract="0.41026711"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.26967"
                           xFract="0.32898199"
                           y3="0.74192"
                           yFract="0.09351397"
                           z3="11.70925"
                           zFract="0.40374913"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23732"
                           xFract="0.65011779"
                           y3="2.4165"
                           yFract="0.3045834"
                           z3="12.51305"
                           zFract="0.43146512"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.51695"
                           xFract="0.65471037"
                           y3="0.26394"
                           yFract="0.03326784"
                           z3="12.49225"
                           zFract="0.43074791"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.03109"
                           xFract="0.99053989"
                           y3="0.01262"
                           yFract="0.00159067"
                           z3="13.03044"
                           zFract="0.44930536"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.94248"
                           xFract="0.31410795"
                           y3="1.71345"
                           yFract="0.21596873"
                           z3="13.96027"
                           zFract="0.48136702"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.45757"
                           xFract="0.30215892"
                           y3="3.68755"
                           yFract="0.46479062"
                           z3="14.01628"
                           zFract="0.48329831"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.31273"
                           xFract="0.63555155"
                           y3="1.42857"
                           yFract="0.18006154"
                           z3="14.53511"
                           zFract="0.5011882"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.11068"
                           xFract="0.67565144"
                           y3="3.23292"
                           yFract="0.40748759"
                           z3="14.63048"
                           zFract="0.50447667"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.71969"
                           xFract="0.9884828"
                           y3="0.87638"
                           yFract="0.11046174"
                           z3="15.28391"
                           zFract="0.52700773"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.39584"
                           xFract="0.99567796"
                           y3="2.85788"
                           yFract="0.36021635"
                           z3="15.4062"
                           zFract="0.53122444"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.90046"
                           xFract="0.28587037"
                           y3="0.71728"
                           yFract="0.09040827"
                           z3="16.29816"
                           zFract="0.5619803"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.68367"
                           xFract="0.30605416"
                           y3="2.70109"
                           yFract="0.34045404"
                           z3="16.12822"
                           zFract="0.55612056"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.63216"
                           xFract="0.98073597"
                           y3="2.07075"
                           yFract="0.26100396"
                           z3="13.06217"
                           zFract="0.45039945"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.84767"
                           xFract="0.06097006"
                           y3="1.65827"
                           yFract="0.20901366"
                           z3="0.0189"
                           zFract="0.00065169"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.71522"
                           xFract="0.36409913"
                           y3="3.38883"
                           yFract="0.42713899"
                           z3="0.55346"
                           zFract="0.01908397"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11402"
                           xFract="0.3704929"
                           y3="1.36436"
                           yFract="0.17196831"
                           z3="0.46324"
                           zFract="0.01597308"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.25906"
                           xFract="0.71940735"
                           y3="2.98071"
                           yFract="0.37569824"
                           z3="1.31888"
                           zFract="0.04547658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.5733"
                           xFract="0.68797259"
                           y3="1.22783"
                           yFract="0.15475963"
                           z3="1.34218"
                           zFract="0.04627999"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.52002"
                           xFract="0.98964087"
                           y3="3.06984"
                           yFract="0.38693247"
                           z3="2.37334"
                           zFract="0.08183564"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.87158"
                           xFract="0.01653214"
                           y3="0.90351"
                           yFract="0.1138813"
                           z3="2.20943"
                           zFract="0.07618382"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.70958"
                           xFract="0.32836109"
                           y3="2.5116"
                           yFract="0.31657011"
                           z3="2.85286"
                           zFract="0.09837007"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.10903"
                           xFract="0.33233343"
                           y3="0.51194"
                           yFract="0.06452656"
                           z3="2.62304"
                           zFract="0.0904456"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.15849"
                           xFract="0.67218981"
                           y3="2.10106"
                           yFract="0.26482433"
                           z3="3.68847"
                           zFract="0.12718291"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.43004"
                           xFract="0.6495494"
                           y3="0.20868"
                           yFract="0.0263027"
                           z3="3.78278"
                           zFract="0.13043484"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.71461"
                           xFract="0.99748159"
                           y3="2.00566"
                           yFract="0.25279981"
                           z3="4.39846"
                           zFract="0.15166423"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.53744"
                           xFract="0.0122621"
                           y3="7.88509"
                           yFract="0.99386201"
                           z3="4.63484"
                           zFract="0.1598149"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.86385"
                           xFract="0.3065593"
                           y3="1.69201"
                           yFract="0.21326636"
                           z3="5.22625"
                           zFract="0.18020743"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.59468"
                           xFract="0.33274958"
                           y3="3.5521"
                           yFract="0.44771806"
                           z3="5.12418"
                           zFract="0.17668793"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.42986"
                           xFract="0.6674389"
                           y3="1.25579"
                           yFract="0.1582838"
                           z3="5.94253"
                           zFract="0.20490563"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.97122"
                           xFract="0.66549307"
                           y3="3.16286"
                           yFract="0.39865701"
                           z3="5.86822"
                           zFract="0.20234333"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.49419"
                           xFract="0.64342646"
                           y3="0.34797"
                           yFract="0.04385925"
                           z3="16.63819"
                           zFract="0.57370495"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.27235"
                           xFract="0.65841676"
                           y3="2.3771"
                           yFract="0.2996173"
                           z3="16.62227"
                           zFract="0.57315601"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.35153"
                           xFract="0.02167128"
                           y3="3.88985"
                           yFract="0.49028916"
                           z3="0.20641"
                           zFract="0.00711727"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.61628"
                           xFract="0.96404085"
                           y3="7.11585"
                           yFract="0.89690453"
                           z3="10.88577"
                           zFract="0.37535454"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.07976"
                           xFract="0.98454203"
                           y3="5.03069"
                           yFract="0.63408429"
                           z3="11.0255"
                           zFract="0.3801726"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.1740"
                           xFract="0.32707753"
                           y3="6.76736"
                           yFract="0.85297974"
                           z3="11.64083"
                           zFract="0.40138992"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.49974"
                           xFract="0.34248694"
                           y3="4.5640"
                           yFract="0.57526118"
                           z3="11.7499"
                           zFract="0.40515079"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.3239"
                           xFract="0.63519862"
                           y3="6.34473"
                           yFract="0.7997101"
                           z3="12.55235"
                           zFract="0.43282023"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.92876"
                           xFract="0.66519785"
                           y3="4.33853"
                           yFract="0.54684222"
                           z3="12.57421"
                           zFract="0.43357399"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.16466"
                           xFract="0.97309993"
                           y3="4.0234"
                           yFract="0.50712223"
                           z3="13.37598"
                           zFract="0.46121999"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.13507"
                           xFract="0.32007012"
                           y3="5.56443"
                           yFract="0.70135859"
                           z3="13.87831"
                           zFract="0.47854094"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.79027"
                           xFract="0.30905674"
                           y3="7.70085"
                           yFract="0.97063981"
                           z3="13.94418"
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                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a74 a79" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a79" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5;s2s3;s3s8;s4s5s7s8;s3;s5s8s9;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s16;s13s16s17;s17s18;;s14s15s16s20;s6s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s26;s27;s28s32s33;s30s33;s33s34s35;s31s35;;s33s36;s33s35s39;s24s25s35s36s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21;s27s28;;s2s4s50;s50;s4s6s50s51s52;s52;s6s52s53s54;s50s51s53;s2s4s8s10s15s51;s52s53s55s56;s2s51;s4s6s10s17s22s53s57s58;s6s19s22s58s60;s15s17s57s60;s56s58;s17s19s60s61s62;s58s63s64;s19s61s64s65;s65s66;s15s21s48s62;s62s64s68;s55s58s61s67;s2s3s11s44s46s59;s50s52s53;s4s24s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s1s74s76;s33s49s74s79;s76s78s79;s35s40s76s79s80s81;s78s81;s31s35s37s42s81s82s83;s83;s31s37s83s84s85;s38s42s81s82s84;s38s83s87;s72s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s38s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s19s48s64;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.74413"
                           xFract="0.05960519"
                           y3="7.66872"
                           yFract="0.96659004"
                           z3="0.13475"
                           zFract="0.00464634"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.5914"
                           xFract="0.99507407"
                           y3="3.10338"
                           yFract="0.39115996"
                           z3="11.00048"
                           zFract="0.37930988"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.90111"
                           xFract="0.99961122"
                           y3="0.98821"
                           yFract="0.12455715"
                           z3="11.00449"
                           zFract="0.37944815"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.64955"
                           xFract="0.3024263"
                           y3="2.69528"
                           yFract="0.33972173"
                           z3="11.89757"
                           zFract="0.41024263"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.25971"
                           xFract="0.32699773"
                           y3="0.7494"
                           yFract="0.09445678"
                           z3="11.70848"
                           zFract="0.40372257"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23487"
                           xFract="0.65047368"
                           y3="2.40997"
                           yFract="0.30376034"
                           z3="12.50773"
                           zFract="0.43128168"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.51839"
                           xFract="0.65443949"
                           y3="0.26839"
                           yFract="0.03382874"
                           z3="12.49824"
                           zFract="0.43095446"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.02323"
                           xFract="0.99040412"
                           y3="0.00434"
                           yFract="0.00054703"
                           z3="13.03699"
                           zFract="0.44953121"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.93819"
                           xFract="0.31394821"
                           y3="1.70978"
                           yFract="0.21550615"
                           z3="13.96132"
                           zFract="0.48140323"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.4525"
                           xFract="0.30092678"
                           y3="3.69356"
                           yFract="0.46554814"
                           z3="14.01151"
                           zFract="0.48313384"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.30772"
                           xFract="0.6350619"
                           y3="1.42729"
                           yFract="0.1799002"
                           z3="14.53003"
                           zFract="0.50101304"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.10056"
                           xFract="0.67461038"
                           y3="3.23085"
                           yFract="0.40722669"
                           z3="14.63412"
                           zFract="0.50460219"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.71205"
                           xFract="0.98764818"
                           y3="0.8753"
                           yFract="0.11032562"
                           z3="15.28098"
                           zFract="0.5269067"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.39411"
                           xFract="0.99505795"
                           y3="2.86191"
                           yFract="0.36072431"
                           z3="15.40028"
                           zFract="0.53102031"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.89065"
                           xFract="0.28440376"
                           y3="0.71981"
                           yFract="0.09072716"
                           z3="16.29243"
                           zFract="0.56178272"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.68081"
                           xFract="0.30588952"
                           y3="2.69922"
                           yFract="0.34021834"
                           z3="16.13252"
                           zFract="0.55626883"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.63559"
                           xFract="0.9828909"
                           y3="2.05358"
                           yFract="0.2588398"
                           z3="13.05988"
                           zFract="0.45032048"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.85187"
                           xFract="0.06210283"
                           y3="1.65218"
                           yFract="0.20824606"
                           z3="0.01455"
                           zFract="0.0005017"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.72462"
                           xFract="0.36539915"
                           y3="3.38745"
                           yFract="0.42696505"
                           z3="0.55445"
                           zFract="0.01911811"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11804"
                           xFract="0.37098431"
                           y3="1.36441"
                           yFract="0.17197461"
                           z3="0.45604"
                           zFract="0.01572481"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.26025"
                           xFract="0.71958154"
                           y3="2.98044"
                           yFract="0.37566421"
                           z3="1.31768"
                           zFract="0.0454352"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.57387"
                           xFract="0.68894646"
                           y3="1.21887"
                           yFract="0.15363028"
                           z3="1.34246"
                           zFract="0.04628965"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.51095"
                           xFract="0.98905014"
                           y3="3.06459"
                           yFract="0.38627074"
                           z3="2.3625"
                           zFract="0.08146186"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.85517"
                           xFract="0.01497848"
                           y3="0.89882"
                           yFract="0.11329015"
                           z3="2.21348"
                           zFract="0.07632347"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.72103"
                           xFract="0.33035695"
                           y3="2.50583"
                           yFract="0.31584284"
                           z3="2.85021"
                           zFract="0.09827869"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.12028"
                           xFract="0.3351042"
                           y3="0.49824"
                           yFract="0.06279977"
                           z3="2.62492"
                           zFract="0.09051042"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.15416"
                           xFract="0.67207152"
                           y3="2.09693"
                           yFract="0.26430378"
                           z3="3.68386"
                           zFract="0.12702396"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.43197"
                           xFract="0.649094"
                           y3="0.21556"
                           yFract="0.02716987"
                           z3="3.77418"
                           zFract="0.1301383"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.71505"
                           xFract="0.9980885"
                           y3="2.00018"
                           yFract="0.2521091"
                           z3="4.40142"
                           zFract="0.15176629"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.53708"
                           xFract="0.01207446"
                           y3="7.88651"
                           yFract="0.99404099"
                           z3="4.62353"
                           zFract="0.15942492"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.86243"
                           xFract="0.30639705"
                           y3="1.69188"
                           yFract="0.21324998"
                           z3="5.23056"
                           zFract="0.18035605"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.59014"
                           xFract="0.33248738"
                           y3="3.54914"
                           yFract="0.44734498"
                           z3="5.11955"
                           zFract="0.17652829"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.42357"
                           xFract="0.66756559"
                           y3="1.24683"
                           yFract="0.15715445"
                           z3="5.94872"
                           zFract="0.20511907"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.97632"
                           xFract="0.66584964"
                           y3="3.16557"
                           yFract="0.39899858"
                           z3="5.87197"
                           zFract="0.20247264"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.4889"
                           xFract="0.64299197"
                           y3="0.3458"
                           yFract="0.04358574"
                           z3="16.63764"
                           zFract="0.57368598"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.26479"
                           xFract="0.65765757"
                           y3="2.37537"
                           yFract="0.29939925"
                           z3="16.62043"
                           zFract="0.57309256"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.34897"
                           xFract="0.02189863"
                           y3="3.88446"
                           yFract="0.48960978"
                           z3="0.20845"
                           zFract="0.00718761"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.61629"
                           xFract="0.96509379"
                           y3="7.10542"
                           yFract="0.8955899"
                           z3="10.88681"
                           zFract="0.3753904"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.08753"
                           xFract="0.98552782"
                           y3="5.03043"
                           yFract="0.63405151"
                           z3="11.03189"
                           zFract="0.38039293"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.16047"
                           xFract="0.32626473"
                           y3="6.75885"
                           yFract="0.85190711"
                           z3="11.64595"
                           zFract="0.40156646"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.49161"
                           xFract="0.34040801"
                           y3="4.57466"
                           yFract="0.5766048"
                           z3="11.74145"
                           zFract="0.40485942"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.33136"
                           xFract="0.63687011"
                           y3="6.33729"
                           yFract="0.79877234"
                           z3="12.55804"
                           zFract="0.43301643"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.92448"
                           xFract="0.66294501"
                           y3="4.35563"
                           yFract="0.54899756"
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                     <bond atomRefs2="a64 a65" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                     <bond atomRefs2="a65 a67" order="S"/>
                     <bond atomRefs2="a65 a96" order="S"/>
                     <bond atomRefs2="a65 a66" order="S"/>
                     <bond atomRefs2="a66 a67" order="S"/>
                     <bond atomRefs2="a67 a70" order="S"/>
                     <bond atomRefs2="a68 a69" order="S"/>
                     <bond atomRefs2="a69 a96" order="S"/>
                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a74 a80" order="S"/>
                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a74 a79" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a79" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5;s2s3;s3s8;s4s5s7s8;s3;s5s8s9;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s16;s13s16s17;s17s18;;s14s15s16s20;s6s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s26;s27;s28s32s33;s30s33;s33s34s35;s31s35;;s33s36;s33s35s39;s24s25s35s36s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21;s27s28;;s2s4s50;s50;s4s6s50s51s52;s52;s6s52s53s54;s50s51s53;s2s4s8s10s15s51;s52s53s55s56;s2s51;s4s6s10s17s22s53s56s57s58;s6s19s22s58s60;s15s17s57s60;s56s58;s17s19s60s61s62;s58s63s64;s19s61s64s65;s65s66;s15s21s48s62;s62s64s68;s55s58s61s67;s2s3s11s44s46s59;s50s52s53;s4s24s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s1s74s76;s33s49s74s79;s76s78s79;s35s40s76s79s80s81;s78s81;s31s35s37s42s81s82s83;s83;s31s37s83s84s85;s38s42s81s82s84;s38s83s87;s72s73s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s38s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s19s48s64;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.74579"
                           xFract="0.05965894"
                           y3="7.67022"
                           yFract="0.9667791"
                           z3="0.12752"
                           zFract="0.00439704"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.57693"
                           xFract="0.9933748"
                           y3="3.10251"
                           yFract="0.3910503"
                           z3="11.00065"
                           zFract="0.37931574"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.90811"
                           xFract="0.99944214"
                           y3="0.99846"
                           yFract="0.1258491"
                           z3="11.00123"
                           zFract="0.37933574"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.65999"
                           xFract="0.30463017"
                           y3="2.68621"
                           yFract="0.33857851"
                           z3="11.89621"
                           zFract="0.41019573"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.24926"
                           xFract="0.32501042"
                           y3="0.75631"
                           yFract="0.09532774"
                           z3="11.70817"
                           zFract="0.40371189"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23207"
                           xFract="0.65082768"
                           y3="2.40303"
                           yFract="0.3028856"
                           z3="12.50221"
                           zFract="0.43109135"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.52027"
                           xFract="0.65419774"
                           y3="0.27309"
                           yFract="0.03442114"
                           z3="12.50468"
                           zFract="0.43117652"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.49306"
                           xFract="0.99023785"
                           y3="7.92988"
                           yFract="0.99950748"
                           z3="13.04399"
                           zFract="0.44977258"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.93352"
                           xFract="0.31381213"
                           y3="1.70541"
                           yFract="0.21495534"
                           z3="13.96273"
                           zFract="0.48145185"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.44818"
                           xFract="0.29976608"
                           y3="3.69978"
                           yFract="0.46633212"
                           z3="14.0070"
                           zFract="0.48297833"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.3031"
                           xFract="0.63470209"
                           y3="1.4252"
                           yFract="0.17963677"
                           z3="14.52573"
                           zFract="0.50086477"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.09008"
                           xFract="0.67346437"
                           y3="3.22938"
                           yFract="0.4070414"
                           z3="14.63765"
                           zFract="0.5047239"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.70443"
                           xFract="0.98677571"
                           y3="0.87462"
                           yFract="0.11023991"
                           z3="15.27848"
                           zFract="0.5268205"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.39227"
                           xFract="0.99442838"
                           y3="2.8659"
                           yFract="0.36122722"
                           z3="15.39495"
                           zFract="0.53083653"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.88153"
                           xFract="0.28304757"
                           y3="0.72209"
                           yFract="0.09101454"
                           z3="16.28667"
                           zFract="0.56158411"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.6781"
                           xFract="0.30576861"
                           y3="2.6971"
                           yFract="0.33995113"
                           z3="16.1371"
                           zFract="0.55642676"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.63921"
                           xFract="0.98507735"
                           y3="2.03633"
                           yFract="0.25666556"
                           z3="13.05826"
                           zFract="0.45026462"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.85547"
                           xFract="0.06310503"
                           y3="1.64665"
                           yFract="0.20754904"
                           z3="0.01074"
                           zFract="0.00037033"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.73399"
                           xFract="0.36668336"
                           y3="3.38619"
                           yFract="0.42680624"
                           z3="0.55609"
                           zFract="0.01917466"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1228"
                           xFract="0.37150863"
                           y3="1.36504"
                           yFract="0.17205402"
                           z3="0.44955"
                           zFract="0.01550103"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.26077"
                           xFract="0.71953787"
                           y3="2.98151"
                           yFract="0.37579907"
                           z3="1.31643"
                           zFract="0.0453921"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.57386"
                           xFract="0.68989408"
                           y3="1.20946"
                           yFract="0.15244421"
                           z3="1.34295"
                           zFract="0.04630654"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.50185"
                           xFract="0.98855956"
                           y3="3.05831"
                           yFract="0.38547919"
                           z3="2.35109"
                           zFract="0.08106843"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.83838"
                           xFract="0.01338797"
                           y3="0.89403"
                           yFract="0.11268641"
                           z3="2.21782"
                           zFract="0.07647312"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.7329"
                           xFract="0.33240265"
                           y3="2.50008"
                           yFract="0.31511809"
                           z3="2.84773"
                           zFract="0.09819318"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.13226"
                           xFract="0.33792479"
                           y3="0.48494"
                           yFract="0.06112339"
                           z3="2.62742"
                           zFract="0.09059662"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.15016"
                           xFract="0.67196675"
                           y3="2.09307"
                           yFract="0.26381725"
                           z3="3.67904"
                           zFract="0.12685776"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.43444"
                           xFract="0.64867404"
                           y3="0.22275"
                           yFract="0.02807612"
                           z3="3.7649"
                           zFract="0.12981831"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.71502"
                           xFract="0.99867166"
                           y3="1.99436"
                           yFract="0.25137552"
                           z3="4.40433"
                           zFract="0.15186663"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.5361"
                           xFract="0.01180419"
                           y3="7.88799"
                           yFract="0.99422753"
                           z3="4.61071"
                           zFract="0.15898287"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.86234"
                           xFract="0.30642324"
                           y3="1.69151"
                           yFract="0.21320334"
                           z3="5.23396"
                           zFract="0.18047328"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.58572"
                           xFract="0.33220975"
                           y3="3.54648"
                           yFract="0.4470097"
                           z3="5.11515"
                           zFract="0.17637657"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.41705"
                           xFract="0.66763664"
                           y3="1.23814"
                           yFract="0.15605913"
                           z3="5.95447"
                           zFract="0.20531734"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.98175"
                           xFract="0.66618042"
                           y3="3.16894"
                           yFract="0.39942335"
                           z3="5.87584"
                           zFract="0.20260608"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.48383"
                           xFract="0.64253525"
                           y3="0.34412"
                           yFract="0.04337399"
                           z3="16.63768"
                           zFract="0.57368736"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.25685"
                           xFract="0.65688573"
                           y3="2.3733"
                           yFract="0.29913834"
                           z3="16.61948"
                           zFract="0.5730598"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.34635"
                           xFract="0.02219318"
                           y3="3.87833"
                           yFract="0.48883714"
                           z3="0.21006"
                           zFract="0.00724312"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.61756"
                           xFract="0.96645359"
                           y3="7.09349"
                           yFract="0.89408621"
                           z3="10.88932"
                           zFract="0.37547695"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.09548"
                           xFract="0.9865681"
                           y3="5.02985"
                           yFract="0.63397841"
                           z3="11.03809"
                           zFract="0.38060672"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.14602"
                           xFract="0.32542805"
                           y3="6.74945"
                           yFract="0.8507223"
                           z3="11.65206"
                           zFract="0.40177714"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a63 a65" order="S"/>
                     <bond atomRefs2="a64 a69" order="S"/>
                     <bond atomRefs2="a64 a96" order="S"/>
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                     <bond atomRefs2="a66 a67" order="S"/>
                     <bond atomRefs2="a67 a70" order="S"/>
                     <bond atomRefs2="a68 a69" order="S"/>
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                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
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                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a74 a80" order="S"/>
                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a74 a79" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a79" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3;s3s8;s4s5s7s8;s3;s5s8s9;;s8s9s12;s8s10s14;s10s12s14s15;s10s16;s16s17;s17s18;;s14s15s16s20;s6s7s10s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s26;s27;s28s32s33;s30s33;s33s34s35;s31s35;;s33s36;s33s35s39;s24s25s35s36s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21;s27s28;;s2s4s50;s50;s4s6s50s51s52;s13s52;s6s52s53s54;s50s51s53;s2s4s8s10s15s51;s52s53s55s56;s2s51;s4s6s10s17s22s53s56s57s58;s6s19s22s58s60;s15s17s57s60;s56s58;s17s19s60s61s62;s58s63s64;s19s61s64s65;s13s65s66;s15s21s48s62;s62s64s68;s55s58s61s67;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s1s74s76;s33s49s74s79;s76s78s79;s35s40s76s79s80s81;s78s81;s31s35s37s42s81s82s83;s83;s31s37s83s84s85;s38s42s81s82s84;s38s83s87;s72s73s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s38s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s19s48s64;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.74686"
                           xFract="0.05964891"
                           y3="7.67163"
                           yFract="0.96695682"
                           z3="0.12059"
                           zFract="0.00415809"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.56201"
                           xFract="0.99167844"
                           y3="3.10106"
                           yFract="0.39086754"
                           z3="11.00109"
                           zFract="0.37933091"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.91476"
                           xFract="0.99920463"
                           y3="1.00896"
                           yFract="0.12717255"
                           z3="10.99778"
                           zFract="0.37921678"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.67167"
                           xFract="0.30691458"
                           y3="2.67786"
                           yFract="0.33752605"
                           z3="11.89422"
                           zFract="0.41012711"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23848"
                           xFract="0.32305395"
                           y3="0.76251"
                           yFract="0.0961092"
                           z3="11.70831"
                           zFract="0.40371671"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22898"
                           xFract="0.65117107"
                           y3="2.39584"
                           yFract="0.30197935"
                           z3="12.49652"
                           zFract="0.43089515"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.52249"
                           xFract="0.65398084"
                           y3="0.27796"
                           yFract="0.03503497"
                           z3="12.51141"
                           zFract="0.43140857"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.48481"
                           xFract="0.9900398"
                           y3="7.92174"
                           yFract="0.99848149"
                           z3="13.05129"
                           zFract="0.45002429"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.92854"
                           xFract="0.31369927"
                           y3="1.70043"
                           yFract="0.21432765"
                           z3="13.96447"
                           zFract="0.48151184"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.44461"
                           xFract="0.29868389"
                           y3="3.70614"
                           yFract="0.46713376"
                           z3="14.00276"
                           zFract="0.48283213"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.29889"
                           xFract="0.63446551"
                           y3="1.42239"
                           yFract="0.17928259"
                           z3="14.52223"
                           zFract="0.50074408"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.07938"
                           xFract="0.67222967"
                           y3="3.22852"
                           yFract="0.406933"
                           z3="14.64095"
                           zFract="0.50483769"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.69688"
                           xFract="0.98586852"
                           y3="0.87437"
                           yFract="0.1102084"
                           z3="15.27639"
                           zFract="0.52674843"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.39027"
                           xFract="0.99378309"
                           y3="2.86985"
                           yFract="0.36172509"
                           z3="15.39021"
                           zFract="0.53067309"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.87314"
                           xFract="0.28181077"
                           y3="0.72408"
                           yFract="0.09126536"
                           z3="16.28093"
                           zFract="0.56138619"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.67554"
                           xFract="0.30568942"
                           y3="2.69475"
                           yFract="0.33965492"
                           z3="16.14188"
                           zFract="0.55659158"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.64288"
                           xFract="0.98724477"
                           y3="2.01933"
                           yFract="0.25452282"
                           z3="13.05737"
                           zFract="0.45023394"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.85847"
                           xFract="0.06397768"
                           y3="1.64167"
                           yFract="0.20692135"
                           z3="0.00752"
                           zFract="0.0002593"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.74324"
                           xFract="0.36794469"
                           y3="3.38501"
                           yFract="0.42665751"
                           z3="0.55835"
                           zFract="0.01925258"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.12826"
                           xFract="0.37206797"
                           y3="1.36618"
                           yFract="0.1721977"
                           z3="0.44378"
                           zFract="0.01530207"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.26062"
                           xFract="0.71928843"
                           y3="2.9838"
                           yFract="0.37608771"
                           z3="1.31511"
                           zFract="0.04534659"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.57328"
                           xFract="0.69080861"
                           y3="1.19968"
                           yFract="0.15121151"
                           z3="1.34359"
                           zFract="0.04632861"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.49289"
                           xFract="0.98818913"
                           y3="3.05101"
                           yFract="0.38455908"
                           z3="2.33933"
                           zFract="0.08066293"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.82148"
                           xFract="0.01179597"
                           y3="0.88912"
                           yFract="0.11206753"
                           z3="2.22242"
                           zFract="0.07663173"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.7450"
                           xFract="0.33446667"
                           y3="2.49443"
                           yFract="0.31440595"
                           z3="2.84538"
                           zFract="0.09811215"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.14474"
                           xFract="0.34075167"
                           y3="0.47219"
                           yFract="0.05951634"
                           z3="2.63041"
                           zFract="0.09069972"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.14653"
                           xFract="0.6718734"
                           y3="2.08955"
                           yFract="0.26337358"
                           z3="3.67409"
                           zFract="0.12668707"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.43741"
                           xFract="0.6483007"
                           y3="0.23009"
                           yFract="0.02900128"
                           z3="3.75511"
                           zFract="0.12948074"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.71454"
                           xFract="0.99922142"
                           y3="1.98832"
                           yFract="0.25061422"
                           z3="4.40711"
                           zFract="0.15196249"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.53448"
                           xFract="0.01145086"
                           y3="7.88951"
                           yFract="0.99441912"
                           z3="4.59655"
                           zFract="0.15849461"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.86356"
                           xFract="0.30663945"
                           y3="1.69086"
                           yFract="0.21312141"
                           z3="5.23643"
                           zFract="0.18055845"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.58151"
                           xFract="0.33193082"
                           y3="3.54409"
                           yFract="0.44670846"
                           z3="5.11103"
                           zFract="0.17623451"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.41043"
                           xFract="0.66765602"
                           y3="1.22984"
                           yFract="0.15501297"
                           z3="5.95969"
                           zFract="0.20549733"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.98739"
                           xFract="0.66647965"
                           y3="3.17288"
                           yFract="0.39991996"
                           z3="5.87975"
                           zFract="0.2027409"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.47898"
                           xFract="0.64205527"
                           y3="0.34294"
                           yFract="0.04322526"
                           z3="16.63831"
                           zFract="0.57370909"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.24855"
                           xFract="0.65610272"
                           y3="2.3709"
                           yFract="0.29883583"
                           z3="16.61943"
                           zFract="0.57305808"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.3437"
                           xFract="0.02255563"
                           y3="3.87149"
                           yFract="0.487975"
                           z3="0.2112"
                           zFract="0.00728243"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
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                     <bond atomRefs2="a65 a66" order="S"/>
                     <bond atomRefs2="a66 a67" order="S"/>
                     <bond atomRefs2="a67 a70" order="S"/>
                     <bond atomRefs2="a68 a69" order="S"/>
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                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
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                     <bond atomRefs2="a74 a80" order="S"/>
                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a74 a79" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a79" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3;s3s8;s4s5s7s8;s3;s5s8s9;;s8s9s12;s8s10s14;s10s12s14s15;s10s16;s16s17;s17s18;;s14s15s16s20;s6s7s10s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s26;s27;s28s32s33;s30s33;s33s34s35;s31s35;;s33s36;s33s35s39;s24s25s35s36s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21;s26s27s28;;s2s4s50;s50;s4s6s50s51s52;s13s52;s6s52s53s54;s50s51s53;s2s4s8s10s15s51;s52s53s55s56;s2s51;s4s6s10s17s22s53s56s57s58;s6s19s22s58s60;s15s17s57s60;s56s58;s17s19s60s61s62;s58s63s64;s19s61s64s65;s13s65s66;s15s21s48s62;s62s64s68;s55s58s61s67;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s1s74s76;s33s49s74s79;s76s78s79;s35s40s76s79s80s81;s78s81;s31s35s37s42s81s82s83;s83;s31s37s83s84s85;s38s42s81s82s84;s38s83s87;s72s73s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s38s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s19s48s64;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.74732"
                           xFract="0.0595827"
                           y3="7.67285"
                           yFract="0.9671106"
                           z3="0.11405"
                           zFract="0.00393258"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.54689"
                           xFract="0.99000679"
                           y3="3.09912"
                           yFract="0.39062301"
                           z3="11.00185"
                           zFract="0.37935712"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.92092"
                           xFract="0.99890258"
                           y3="1.0195"
                           yFract="0.12850105"
                           z3="10.99419"
                           zFract="0.37909299"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.68434"
                           xFract="0.3092426"
                           y3="2.67029"
                           yFract="0.33657191"
                           z3="11.89161"
                           zFract="0.41003712"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.22752"
                           xFract="0.32115895"
                           y3="0.76788"
                           yFract="0.09678606"
                           z3="11.70885"
                           zFract="0.40373533"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.2257"
                           xFract="0.6515031"
                           y3="2.38853"
                           yFract="0.30105797"
                           z3="12.49074"
                           zFract="0.43069585"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.52494"
                           xFract="0.65378226"
                           y3="0.28293"
                           yFract="0.0356614"
                           z3="12.5183"
                           zFract="0.43164615"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.47644"
                           xFract="0.98980877"
                           y3="7.91378"
                           yFract="0.99747819"
                           z3="13.05875"
                           zFract="0.45028152"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.92332"
                           xFract="0.31360719"
                           y3="1.69495"
                           yFract="0.21363693"
                           z3="13.96651"
                           zFract="0.48158218"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.4418"
                           xFract="0.29768951"
                           y3="3.71256"
                           yFract="0.46794296"
                           z3="13.99882"
                           zFract="0.48269627"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.29506"
                           xFract="0.6343404"
                           y3="1.41894"
                           yFract="0.17884774"
                           z3="14.51957"
                           zFract="0.50065236"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.06858"
                           xFract="0.67091708"
                           y3="3.22831"
                           yFract="0.40690654"
                           z3="14.64391"
                           zFract="0.50493976"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.68941"
                           xFract="0.98492684"
                           y3="0.87456"
                           yFract="0.11023234"
                           z3="15.27474"
                           zFract="0.52669154"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.38808"
                           xFract="0.99311837"
                           y3="2.87376"
                           yFract="0.36221792"
                           z3="15.38606"
                           zFract="0.53052999"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.86551"
                           xFract="0.2807001"
                           y3="0.72575"
                           yFract="0.09147586"
                           z3="16.27526"
                           zFract="0.56119068"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.67311"
                           xFract="0.30564746"
                           y3="2.69219"
                           yFract="0.33933225"
                           z3="16.14678"
                           zFract="0.55676054"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.64648"
                           xFract="0.9893501"
                           y3="2.00286"
                           yFract="0.25244689"
                           z3="13.05727"
                           zFract="0.45023049"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.86085"
                           xFract="0.0647193"
                           y3="1.63723"
                           yFract="0.20636171"
                           z3="0.00491"
                           zFract="0.0001693"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.7523"
                           xFract="0.36917449"
                           y3="3.38391"
                           yFract="0.42651886"
                           z3="0.56119"
                           zFract="0.01935051"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13435"
                           xFract="0.37265974"
                           y3="1.36777"
                           yFract="0.17239811"
                           z3="0.43876"
                           zFract="0.01512898"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.2598"
                           xFract="0.71884634"
                           y3="2.98718"
                           yFract="0.37651374"
                           z3="1.31372"
                           zFract="0.04529866"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.57215"
                           xFract="0.69168245"
                           y3="1.18963"
                           yFract="0.14994478"
                           z3="1.34435"
                           zFract="0.04635482"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.48424"
                           xFract="0.9879568"
                           y3="3.04272"
                           yFract="0.38351418"
                           z3="2.32744"
                           zFract="0.08025295"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.80476"
                           xFract="0.01023629"
                           y3="0.88411"
                           yFract="0.11143606"
                           z3="2.22722"
                           zFract="0.07679724"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.75715"
                           xFract="0.33651973"
                           y3="2.48895"
                           yFract="0.31371523"
                           z3="2.84313"
                           zFract="0.09803457"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.1575"
                           xFract="0.34354153"
                           y3="0.46015"
                           yFract="0.05799878"
                           z3="2.6338"
                           zFract="0.09081661"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.1433"
                           xFract="0.67178507"
                           y3="2.08647"
                           yFract="0.26298536"
                           z3="3.66912"
                           zFract="0.1265157"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.44082"
                           xFract="0.64798069"
                           y3="0.23744"
                           yFract="0.0299277"
                           z3="3.74496"
                           zFract="0.12913076"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.71363"
                           xFract="0.99972816"
                           y3="1.98218"
                           yFract="0.24984032"
                           z3="4.40968"
                           zFract="0.15205111"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.53222"
                           xFract="0.0110195"
                           y3="7.89102"
                           yFract="0.99460944"
                           z3="4.58128"
                           zFract="0.15796808"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.86605"
                           xFract="0.30703871"
                           y3="1.68995"
                           yFract="0.21300671"
                           z3="5.23798"
                           zFract="0.1806119"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.5776"
                           xFract="0.33166273"
                           y3="3.54196"
                           yFract="0.44643999"
                           z3="5.1072"
                           zFract="0.17610244"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.4038"
                           xFract="0.66762274"
                           y3="1.22205"
                           yFract="0.1540311"
                           z3="5.96432"
                           zFract="0.20565698"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.99318"
                           xFract="0.666748"
                           y3="3.17731"
                           yFract="0.40047833"
                           z3="5.88366"
                           zFract="0.20287572"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.47434"
                           xFract="0.64155082"
                           y3="0.34226"
                           yFract="0.04313955"
                           z3="16.63955"
                           zFract="0.57375184"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.23995"
                           xFract="0.65531693"
                           y3="2.36816"
                           yFract="0.29849047"
                           z3="16.62027"
                           zFract="0.57308704"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.34107"
                           xFract="0.0229881"
                           y3="3.86398"
                           yFract="0.48702842"
                           z3="0.21186"
                           zFract="0.00730519"/>
                     <atom elementType="Cu"
                           id="a50"
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                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
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                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3;s3s8;s4s5s7s8;s3;s5s8s9;;s8s9s12;s8s10s14;s10s12s14s15;s10s16;s16s17;s17s18;;s14s15s16s20;s6s7s10s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s26;s27s30;s28s32s33;s30s33;s33s34s35;s31s35;;s33s36;s33s35s39;s24s25s35s36s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28;;s2s4s50;s50;s4s6s50s51s52;s13s52;s6s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s6s10s17s22s53s56s57s58;s6s19s22s58s60;s15s17s56s57s60;s56s58;s17s19s60s61s62;s58s63s64;s19s61s64s65;s13s65s66;s15s21s48s62;s62s64s68;s54s55s58s61s67;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s1s74;s33s49s74s79;s76s78s79;s33s35s40s76s79s80s81;s78s81;s31s35s37s42s81s82s83;;s31s37s83s84s85;s38s42s81s82s84;s38s81s83s87;s72s73s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s38s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s19s48s64;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.74719"
                           xFract="0.05946984"
                           y3="7.67381"
                           yFract="0.9672316"
                           z3="0.10796"
                           zFract="0.00372259"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.53182"
                           xFract="0.98838468"
                           y3="3.09675"
                           yFract="0.39032429"
                           z3="11.00297"
                           zFract="0.37939574"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.92649"
                           xFract="0.99854379"
                           y3="1.02988"
                           yFract="0.12980937"
                           z3="10.99053"
                           zFract="0.37896679"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.69777"
                           xFract="0.31158583"
                           y3="2.6635"
                           yFract="0.33571607"
                           z3="11.88842"
                           zFract="0.40992712"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.21655"
                           xFract="0.31935447"
                           y3="0.77234"
                           yFract="0.09734821"
                           z3="11.70976"
                           zFract="0.40376671"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22228"
                           xFract="0.65181684"
                           y3="2.38123"
                           yFract="0.30013786"
                           z3="12.48493"
                           zFract="0.43049551"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.52751"
                           xFract="0.65359648"
                           y3="0.28792"
                           yFract="0.03629036"
                           z3="12.52519"
                           zFract="0.43188372"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.46803"
                           xFract="0.98954458"
                           y3="7.9061"
                           yFract="0.99651017"
                           z3="13.06625"
                           zFract="0.45054013"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.91793"
                           xFract="0.31353546"
                           y3="1.68906"
                           yFract="0.21289453"
                           z3="13.96883"
                           zFract="0.48166218"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.43973"
                           xFract="0.29679155"
                           y3="3.71893"
                           yFract="0.46874585"
                           z3="13.99521"
                           zFract="0.4825718"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.29162"
                           xFract="0.63431689"
                           y3="1.41496"
                           yFract="0.17834609"
                           z3="14.51778"
                           zFract="0.50059064"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.05779"
                           xFract="0.66954019"
                           y3="3.22875"
                           yFract="0.40696199"
                           z3="14.64644"
                           zFract="0.50502699"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.68204"
                           xFract="0.98395112"
                           y3="0.87521"
                           yFract="0.11031427"
                           z3="15.27354"
                           zFract="0.52665016"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.38569"
                           xFract="0.992435"
                           y3="2.87761"
                           yFract="0.36270318"
                           z3="15.38249"
                           zFract="0.53040689"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.85867"
                           xFract="0.27972026"
                           y3="0.72709"
                           yFract="0.09164475"
                           z3="16.26968"
                           zFract="0.56099828"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.67082"
                           xFract="0.30564094"
                           y3="2.68945"
                           yFract="0.33898689"
                           z3="16.15175"
                           zFract="0.55693191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.64986"
                           xFract="0.99134962"
                           y3="1.98717"
                           yFract="0.25046927"
                           z3="13.0580"
                           zFract="0.45025566"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.86263"
                           xFract="0.06533238"
                           y3="1.63333"
                           yFract="0.20587015"
                           z3="0.00293"
                           zFract="0.00010103"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.76111"
                           xFract="0.37036736"
                           y3="3.38287"
                           yFract="0.42638777"
                           z3="0.56457"
                           zFract="0.01946706"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14102"
                           xFract="0.37328481"
                           y3="1.36974"
                           yFract="0.17264642"
                           z3="0.4345"
                           zFract="0.01498209"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.25831"
                           xFract="0.71822673"
                           y3="2.9915"
                           yFract="0.37705824"
                           z3="1.31225"
                           zFract="0.04524797"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.57049"
                           xFract="0.69250697"
                           y3="1.17942"
                           yFract="0.14865788"
                           z3="1.34516"
                           zFract="0.04638275"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.47603"
                           xFract="0.9878746"
                           y3="3.03348"
                           yFract="0.38234954"
                           z3="2.31562"
                           zFract="0.07984538"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.78845"
                           xFract="0.00873732"
                           y3="0.8790"
                           yFract="0.11079198"
                           z3="2.23217"
                           zFract="0.07696793"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.76916"
                           xFract="0.33853029"
                           y3="2.48372"
                           yFract="0.31305603"
                           z3="2.84094"
                           zFract="0.09795905"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.17035"
                           xFract="0.34625781"
                           y3="0.44895"
                           yFract="0.0565871"
                           z3="2.63747"
                           zFract="0.09094316"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.14052"
                           xFract="0.6717019"
                           y3="2.08389"
                           yFract="0.26266017"
                           z3="3.6642"
                           zFract="0.12634605"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.44462"
                           xFract="0.64772296"
                           y3="0.24465"
                           yFract="0.03083647"
                           z3="3.7346"
                           zFract="0.12877353"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.61491"
                           xFract="0.00018077"
                           y3="1.97606"
                           yFract="0.24906893"
                           z3="4.4120"
                           zFract="0.1521311"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.52934"
                           xFract="0.0105156"
                           y3="7.89249"
                           yFract="0.99479473"
                           z3="4.5651"
                           zFract="0.15741018"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.86973"
                           xFract="0.30761318"
                           y3="1.68876"
                           yFract="0.21285672"
                           z3="5.23861"
                           zFract="0.18063362"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.57405"
                           xFract="0.33141489"
                           y3="3.54007"
                           yFract="0.44620176"
                           z3="5.10369"
                           zFract="0.17598141"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.39731"
                           xFract="0.66754221"
                           y3="1.2149"
                           yFract="0.15312989"
                           z3="5.96828"
                           zFract="0.20579352"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.99902"
                           xFract="0.66698118"
                           y3="3.18215"
                           yFract="0.40108838"
                           z3="5.8875"
                           zFract="0.20300813"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
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                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
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                     <bond atomRefs2="a79 a82" order="S"/>
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                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
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                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
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                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
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                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3;s3s8;s4s5s7s8;s3;s5s8s9;;s8s9s12;s8s14;s10s12s14s15;s10s16;s16s17;s17s18;;s14s15s16s20;s6s7s10s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s26;s27s30;s28s32s33;s30s33;s33s34s35;s32;;s33s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28;;s2s4s50;s50;s4s6s50s51s52;s13s52;s6s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s6s10s17s22s53s56s57s58;s6s19s22s58s60;s15s17s56s57s60;s56s58s62;s17s19s60s61s62;s58s63s64;s19s61s64s65;s13s65s66;s15s21s48s62;s62s64s68;s13s54s55s58s61s67;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s1s74;s33s49s74s79;s38s76s78s79;s33s35s40s76s79s80s81;s78s81;s31s35s42s81s82s83;;s31s83s84s85;s38s42s81s82s84;s38s81s83s87;s72s73s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s38s59s87s91;s2s24s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s19s48s64;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.74648"
                           xFract="0.05931561"
                           y3="7.67447"
                           yFract="0.96731479"
                           z3="0.10237"
                           zFract="0.00352984"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.51702"
                           xFract="0.98682918"
                           y3="3.09405"
                           yFract="0.38998397"
                           z3="11.00445"
                           zFract="0.37944677"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.93137"
                           xFract="0.9981371"
                           y3="1.03989"
                           yFract="0.13107107"
                           z3="10.98686"
                           zFract="0.37884024"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.71173"
                           xFract="0.31391586"
                           y3="2.65749"
                           yFract="0.33495855"
                           z3="11.8847"
                           zFract="0.40979885"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20576"
                           xFract="0.31767305"
                           y3="0.7758"
                           yFract="0.09778432"
                           z3="11.7110"
                           zFract="0.40380947"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.2188"
                           xFract="0.65211005"
                           y3="2.37406"
                           yFract="0.29923413"
                           z3="12.47917"
                           zFract="0.4302969"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.53012"
                           xFract="0.65341968"
                           y3="0.29287"
                           yFract="0.03691427"
                           z3="12.53194"
                           zFract="0.43211647"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.45964"
                           xFract="0.98924756"
                           y3="7.89877"
                           yFract="0.99558628"
                           z3="13.07368"
                           zFract="0.45079632"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.91245"
                           xFract="0.31348186"
                           y3="1.68288"
                           yFract="0.21211559"
                           z3="13.97137"
                           zFract="0.48174976"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.43836"
                           xFract="0.29599316"
                           y3="3.72517"
                           yFract="0.46953236"
                           z3="13.99193"
                           zFract="0.4824587"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.28854"
                           xFract="0.6343802"
                           y3="1.41056"
                           yFract="0.1777915"
                           z3="14.51689"
                           zFract="0.50055995"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.04712"
                           xFract="0.66811257"
                           y3="3.22984"
                           yFract="0.40709938"
                           z3="14.64849"
                           zFract="0.50509768"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.67482"
                           xFract="0.98294654"
                           y3="0.87633"
                           yFract="0.11045544"
                           z3="15.27278"
                           zFract="0.52662396"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.38309"
                           xFract="0.99173276"
                           y3="2.88139"
                           yFract="0.36317963"
                           z3="15.3795"
                           zFract="0.53030379"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.85264"
                           xFract="0.27887676"
                           y3="0.72807"
                           yFract="0.09176828"
                           z3="16.26424"
                           zFract="0.5608107"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.66864"
                           xFract="0.30566514"
                           y3="2.68654"
                           yFract="0.33862011"
                           z3="16.15671"
                           zFract="0.55710293"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.65291"
                           xFract="0.99320653"
                           y3="1.97249"
                           yFract="0.24861896"
                           z3="13.05959"
                           zFract="0.45031048"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.86384"
                           xFract="0.06582465"
                           y3="1.62993"
                           yFract="0.2054416"
                           z3="0.0016"
                           zFract="0.00005517"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.76958"
                           xFract="0.37151421"
                           y3="3.38187"
                           yFract="0.42626173"
                           z3="0.56846"
                           zFract="0.01960119"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14819"
                           xFract="0.37393937"
                           y3="1.37203"
                           yFract="0.17293506"
                           z3="0.43099"
                           zFract="0.01486106"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.25614"
                           xFract="0.71744751"
                           y3="2.99657"
                           yFract="0.37769728"
                           z3="1.31071"
                           zFract="0.04519487"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.56832"
                           xFract="0.69327758"
                           y3="1.16912"
                           yFract="0.14735963"
                           z3="1.3460"
                           zFract="0.04641171"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.46838"
                           xFract="0.98795232"
                           y3="3.02334"
                           yFract="0.38107146"
                           z3="2.30404"
                           zFract="0.07944609"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.77276"
                           xFract="0.007324"
                           y3="0.8738"
                           yFract="0.11013655"
                           z3="2.2372"
                           zFract="0.07714137"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.78088"
                           xFract="0.34047378"
                           y3="2.4788"
                           yFract="0.31243589"
                           z3="2.83878"
                           zFract="0.09788457"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.18312"
                           xFract="0.3488664"
                           y3="0.43872"
                           yFract="0.05529767"
                           z3="2.64133"
                           zFract="0.09107626"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.13822"
                           xFract="0.67162054"
                           y3="2.08188"
                           yFract="0.26240683"
                           z3="3.65942"
                           zFract="0.12618123"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.44877"
                           xFract="0.64753669"
                           y3="0.25158"
                           yFract="0.03170995"
                           z3="3.72416"
                           zFract="0.12841355"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.61321"
                           xFract="0.00057684"
                           y3="1.97005"
                           yFract="0.24831141"
                           z3="4.41401"
                           zFract="0.15220041"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.52586"
                           xFract="0.0099487"
                           y3="7.89385"
                           yFract="0.99496615"
                           z3="4.54824"
                           zFract="0.15682883"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.87453"
                           xFract="0.3083562"
                           y3="1.68727"
                           yFract="0.21266892"
                           z3="5.23834"
                           zFract="0.18062431"/>
                     <atom elementType="Cu"
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                           x3="5.57093"
                           xFract="0.33119797"
                           y3="3.5384"
                           yFract="0.44599127"
                           z3="5.10054"
                           zFract="0.1758728"/>
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                     <bond atomRefs2="a79 a81" order="S"/>
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                     <bond atomRefs2="a80 a82" order="S"/>
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                     <bond atomRefs2="a81 a88" order="S"/>
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                     <bond atomRefs2="a82 a85" order="S"/>
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                     <bond atomRefs2="a83 a86" order="S"/>
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                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
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                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
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                     <bond atomRefs2="a87 a89" order="S"/>
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                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3;s3s8;s4s5s7s8;s3;s5s8s9s10;;s8s9s12;s8s14;s10s12s14s15;s10s16;s16s17;s17s18;;s14s15s16s20;s6s7s10s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s26;s27s30;s28s32s33;s30s33;s33s34s35;s32;;s33s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28;;s2s4s50;s50;s4s6s50s51s52;s13s52;s6s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s6s10s17s22s53s56s57s58;s6s19s22s58s60;s15s17s56s57s60;s56s58s62;s17s19s60s61s62;s58s63s64;s19s61s64s65;s13s65s66;s15s21s48s62;s62s64s68;s13s54s55s58s61s67;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s1s74;s33s49s74s79;s38s76s78s79;s33s35s40s76s79s80s81;s78s81;s31s35s42s81s82s83;s38s40s79s80s82;s31s83s84;s38s40s42s81s82s84s85;s38s81s83s87;s72s73s83s84s86s87s88;s72s83s88s89;s40s44s46s59s71s85;s38s59s85s87s91;s2s24s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s19s48s64;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.74521"
                           xFract="0.05912751"
                           y3="7.67478"
                           yFract="0.96735386"
                           z3="0.09731"
                           zFract="0.00335537"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.5027"
                           xFract="0.9853612"
                           y3="3.09107"
                           yFract="0.38960837"
                           z3="11.00631"
                           zFract="0.3795109"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.93548"
                           xFract="0.99768775"
                           y3="1.04938"
                           yFract="0.13226722"
                           z3="10.98322"
                           zFract="0.37871473"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.7260"
                           xFract="0.31620552"
                           y3="2.65226"
                           yFract="0.33429935"
                           z3="11.8805"
                           zFract="0.40965403"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1953"
                           xFract="0.31613726"
                           y3="0.77822"
                           yFract="0.09808934"
                           z3="11.71252"
                           zFract="0.40386188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21534"
                           xFract="0.65238255"
                           y3="2.36712"
                           yFract="0.29835939"
                           z3="12.47352"
                           zFract="0.43010208"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.53266"
                           xFract="0.65324633"
                           y3="0.2977"
                           yFract="0.03752306"
                           z3="12.53841"
                           zFract="0.43233957"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.45131"
                           xFract="0.98891358"
                           y3="7.89188"
                           yFract="0.99471784"
                           z3="13.08096"
                           zFract="0.45104735"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.90696"
                           xFract="0.31344517"
                           y3="1.67652"
                           yFract="0.21131395"
                           z3="13.97409"
                           zFract="0.48184355"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.43768"
                           xFract="0.29530115"
                           y3="3.7312"
                           yFract="0.4702924"
                           z3="13.98898"
                           zFract="0.48235698"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2858"
                           xFract="0.63451775"
                           y3="1.40584"
                           yFract="0.17719658"
                           z3="14.51689"
                           zFract="0.50055995"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.03663"
                           xFract="0.66664365"
                           y3="3.23156"
                           yFract="0.40731618"
                           z3="14.65001"
                           zFract="0.50515009"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.66777"
                           xFract="0.98191758"
                           y3="0.8779"
                           yFract="0.11065333"
                           z3="15.27247"
                           zFract="0.52661327"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.38027"
                           xFract="0.99100939"
                           y3="2.88511"
                           yFract="0.36364851"
                           z3="15.37705"
                           zFract="0.53021931"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.84742"
                           xFract="0.27816858"
                           y3="0.7287"
                           yFract="0.09184768"
                           z3="16.25896"
                           zFract="0.56062864"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.66655"
                           xFract="0.30571458"
                           y3="2.68349"
                           yFract="0.33823568"
                           z3="16.1616"
                           zFract="0.55727155"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.65553"
                           xFract="0.99489237"
                           y3="1.95898"
                           yFract="0.24691612"
                           z3="13.06205"
                           zFract="0.45039531"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.8645"
                           xFract="0.06619858"
                           y3="1.62703"
                           yFract="0.20507607"
                           z3="0.00093"
                           zFract="0.00003207"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.77766"
                           xFract="0.37261088"
                           y3="3.38089"
                           yFract="0.42613821"
                           z3="0.57279"
                           zFract="0.01975049"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15577"
                           xFract="0.37461936"
                           y3="1.37457"
                           yFract="0.17325521"
                           z3="0.42822"
                           zFract="0.01476554"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.25333"
                           xFract="0.71652875"
                           y3="3.00224"
                           yFract="0.37841195"
                           z3="1.3091"
                           zFract="0.04513935"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.56567"
                           xFract="0.69398588"
                           y3="1.15885"
                           yFract="0.14606517"
                           z3="1.34679"
                           zFract="0.04643895"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.46138"
                           xFract="0.98819601"
                           y3="3.01235"
                           yFract="0.37968625"
                           z3="2.29285"
                           zFract="0.07906025"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.75788"
                           xFract="0.00601676"
                           y3="0.86854"
                           yFract="0.10947356"
                           z3="2.24223"
                           zFract="0.07731481"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.79216"
                           xFract="0.3423236"
                           y3="2.47427"
                           yFract="0.31186492"
                           z3="2.83662"
                           zFract="0.09781009"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.19565"
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                     <bond atomRefs2="a88 a90" order="S"/>
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                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
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                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.74341"
                           xFract="0.05891227"
                           y3="7.67471"
                           yFract="0.96734504"
                           z3="0.09281"
                           zFract="0.0032002"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                           x3="10.48901"
                           xFract="0.98399017"
                           y3="3.0879"
                           yFract="0.38920881"
                           z3="11.00856"
                           zFract="0.37958848"/>
                     <atom elementType="Cu"
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                           x3="8.93876"
                           xFract="0.99720346"
                           y3="1.0582"
                           yFract="0.13337892"
                           z3="10.97965"
                           zFract="0.37859163"/>
                     <atom elementType="Cu"
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                           x3="4.74039"
                           xFract="0.3184374"
                           y3="2.64775"
                           yFract="0.33373089"
                           z3="11.87589"
                           zFract="0.40949507"/>
                     <atom elementType="Cu"
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                           x3="3.18532"
                           xFract="0.31476662"
                           y3="0.77959"
                           yFract="0.09826202"
                           z3="11.71426"
                           zFract="0.40392188"/>
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                           y3="2.36048"
                           yFract="0.29752246"
                           z3="12.46807"
                           zFract="0.42991416"/>
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                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
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                           xFract="0.65307182"
                           y3="0.30237"
                           yFract="0.03811168"
                           z3="12.5445"
                           zFract="0.43254956"/>
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                           xFract="0.98854625"
                           y3="7.88548"
                           yFract="0.99391116"
                           z3="13.08802"
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                           y3="1.67006"
                           yFract="0.21049971"
                           z3="13.97695"
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                           xFract="0.29471641"
                           y3="3.73695"
                           yFract="0.47101715"
                           z3="13.98636"
                           zFract="0.48226664"/>
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                           y3="1.4009"
                           yFract="0.17657392"
                           z3="14.5178"
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                           x3="8.02638"
                           xFract="0.66514287"
                           y3="3.23389"
                           yFract="0.40760986"
                           z3="14.6510"
                           zFract="0.50518423"/>
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                           x3="8.66091"
                           xFract="0.9808657"
                           y3="0.87993"
                           yFract="0.1109092"
                           z3="15.27261"
                           zFract="0.52661809"/>
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                           xFract="0.99026692"
                           y3="2.88875"
                           yFract="0.36410731"
                           z3="15.37512"
                           zFract="0.53015276"/>
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                           x3="2.8430"
                           xFract="0.2775955"
                           y3="0.72897"
                           yFract="0.09188171"
                           z3="16.25387"
                           zFract="0.56045313"/>
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                           x3="4.66456"
                           xFract="0.30578746"
                           y3="2.68033"
                           yFract="0.33783738"
                           z3="16.16637"
                           zFract="0.55743602"/>
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                           x3="9.6576"
                           xFract="0.99637718"
                           y3="1.94679"
                           yFract="0.24537965"
                           z3="13.0654"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.6666669"
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                           yFract="0.29166649"
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                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
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                           x3="1.86464"
                           xFract="0.06645989"
                           y3="1.62461"
                           yFract="0.20477105"
                           z3="0.00091"
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                           xFract="0.37364996"
                           y3="3.37993"
                           yFract="0.42601721"
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                     <atomArray count="96" elementType="Cu"/>
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                     <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 count="96" elementType="Cu"/>
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                           xFract="0.97870911"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           z3="0.00284"
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                           xFract="0.37554636"
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                           yFract="0.42577394"
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                           xFract="0.98992638"
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                           y3="1.3223"
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                           xFract="0.98055813"
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                           yFract="0.3879446"
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                           xFract="-0.00000002"
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                           xFract="0.65249571"
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                           yFract="0.03970865"
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                           xFract="0.98722675"
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                           yFract="0.20809355"
                           z3="13.98594"
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                           xFract="0.2935956"
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                           xFract="0.63557843"
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                           yFract="0.17465429"
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                     <atom elementType="Cu"
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                           yFract="0.40891566"
                           z3="14.65093"
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                           xFract="0.97761259"
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                           xFract="0.98793726"
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                           zFract="0.53004898"/>
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                           z3="16.23977"
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                           xFract="0.30608"
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                           xFract="0.0000"
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                           xFract="0.99082683"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.73141"
                           xFract="0.05786188"
                           y3="7.67043"
                           yFract="0.96680557"
                           z3="0.08051"
                           zFract="0.00277608"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.44301"
                           xFract="0.97965749"
                           y3="3.07453"
                           yFract="0.38752361"
                           z3="11.02146"
                           zFract="0.38003329"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.94283"
                           xFract="0.99504607"
                           y3="1.08458"
                           yFract="0.13670394"
                           z3="10.96699"
                           zFract="0.3781551"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.79582"
                           xFract="0.32645149"
                           y3="2.63616"
                           yFract="0.33227005"
                           z3="11.85457"
                           zFract="0.40875993"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.15235"
                           xFract="0.31119104"
                           y3="0.77467"
                           yFract="0.09764189"
                           z3="11.72275"
                           zFract="0.40421462"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20031"
                           xFract="0.65346975"
                           y3="2.33793"
                           yFract="0.29468019"
                           z3="12.44943"
                           zFract="0.42927143"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.54195"
                           xFract="0.65227205"
                           y3="0.31874"
                           yFract="0.04017501"
                           z3="12.56316"
                           zFract="0.43319298"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.41235"
                           xFract="0.98670974"
                           y3="7.86602"
                           yFract="0.99145836"
                           z3="13.11346"
                           zFract="0.45216799"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.88132"
                           xFract="0.31346509"
                           y3="1.64492"
                           yFract="0.20733099"
                           z3="13.98897"
                           zFract="0.48235663"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.44279"
                           xFract="0.29342244"
                           y3="3.75609"
                           yFract="0.47342962"
                           z3="13.97865"
                           zFract="0.48200079"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.27659"
                           xFract="0.63591533"
                           y3="1.3807"
                           yFract="0.17402785"
                           z3="14.53014"
                           zFract="0.50101683"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.98852"
                           xFract="0.65897393"
                           y3="3.2487"
                           yFract="0.40947656"
                           z3="14.6500"
                           zFract="0.50514975"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.63579"
                           xFract="0.97651009"
                           y3="0.89236"
                           yFract="0.11247591"
                           z3="15.27749"
                           zFract="0.52678636"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.36309"
                           xFract="0.98713421"
                           y3="2.9025"
                           yFract="0.3658404"
                           z3="15.37191"
                           zFract="0.53004208"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.8331"
                           xFract="0.27661186"
                           y3="0.7266"
                           yFract="0.09158299"
                           z3="16.23546"
                           zFract="0.55981833"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.65699"
                           xFract="0.30618562"
                           y3="2.66711"
                           yFract="0.33617109"
                           z3="16.1836"
                           zFract="0.55803013"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.65909"
                           xFract="0.99999461"
                           y3="1.91274"
                           yFract="0.24108788"
                           z3="13.08729"
                           zFract="0.45126561"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.86094"
                           xFract="0.06656258"
                           y3="1.61906"
                           yFract="0.20407151"
                           z3="0.0073"
                           zFract="0.00025171"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.81068"
                           xFract="0.3771798"
                           y3="3.37602"
                           yFract="0.42552438"
                           z3="0.59982"
                           zFract="0.02068252"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19695"
                           xFract="0.37820453"
                           y3="1.38945"
                           yFract="0.17513073"
                           z3="0.42486"
                           zFract="0.01464969"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.23085"
                           xFract="0.71056718"
                           y3="3.03383"
                           yFract="0.38239365"
                           z3="1.30086"
                           zFract="0.04485523"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.54645"
                           xFract="0.69649469"
                           y3="1.11043"
                           yFract="0.13996215"
                           z3="1.34884"
                           zFract="0.04650964"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.43769"
                           xFract="0.99188109"
                           y3="2.94679"
                           yFract="0.37142285"
                           z3="2.24538"
                           zFract="0.07742342"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69971"
                           xFract="0.00141937"
                           y3="0.84289"
                           yFract="0.10624056"
                           z3="2.26455"
                           zFract="0.07808443"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.83855"
                           xFract="0.34959134"
                           y3="2.45901"
                           yFract="0.3099415"
                           z3="2.82495"
                           zFract="0.0974077"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.25119"
                           xFract="0.36095126"
                           y3="0.40224"
                           yFract="0.05069962"
                           z3="2.66443"
                           zFract="0.09187277"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.13549"
                           xFract="0.67096778"
                           y3="2.08501"
                           yFract="0.26280134"
                           z3="3.63668"
                           zFract="0.12539713"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.47973"
                           xFract="0.64836636"
                           y3="0.28127"
                           yFract="0.03545217"
                           z3="3.66643"
                           zFract="0.12642295"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.59706"
                           xFract="0.00153077"
                           y3="1.94081"
                           yFract="0.24462591"
                           z3="4.41831"
                           zFract="0.15234868"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.4946"
                           xFract="0.00572116"
                           y3="7.89749"
                           yFract="0.99542494"
                           z3="4.44434"
                           zFract="0.15324623"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.92082"
                           xFract="0.31557126"
                           y3="1.67241"
                           yFract="0.21079591"
                           z3="5.22023"
                           zFract="0.17999985"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.56425"
                           xFract="0.33099113"
                           y3="3.53227"
                           yFract="0.44521863"
                           z3="5.08955"
                           zFract="0.17549385"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.36389"
                           xFract="0.66600338"
                           y3="1.18923"
                           yFract="0.14989436"
                           z3="5.97448"
                           zFract="0.20600731"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.03641"
                           xFract="0.66765609"
                           y3="3.22125"
                           yFract="0.40601667"
                           z3="5.90902"
                           zFract="0.20375017"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.44322"
                           xFract="0.63668211"
                           y3="0.35243"
                           yFract="0.04442141"
                           z3="16.66885"
                           zFract="0.57476214"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.16473"
                           xFract="0.64926531"
                           y3="2.33605"
                           yFract="0.29444323"
                           z3="16.65464"
                           zFract="0.57427216"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.32414"
                           xFract="0.02860005"
                           y3="3.78759"
                           yFract="0.47739998"
                           z3="0.20021"
                           zFract="0.00690348"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.68327"
                           xFract="0.9893882"
                           y3="6.94652"
                           yFract="0.87556164"
                           z3="10.96928"
                           zFract="0.37823406"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.14958"
                           xFract="0.99731996"
                           y3="4.98948"
                           yFract="0.62889004"
                           z3="11.06006"
                           zFract="0.38136427"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="7.99398"
                           xFract="0.31725942"
                           y3="6.64425"
                           yFract="0.83746256"
                           z3="11.74023"
                           zFract="0.40481735"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.39813"
                           xFract="0.31636006"
                           y3="4.69866"
                           yFract="0.59223416"
                           z3="11.68638"
                           zFract="0.40296054"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.41888"
                           xFract="0.65293806"
                           y3="6.28513"
                           yFract="0.79219792"
                           z3="12.61347"
                           zFract="0.43492773"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.84052"
                           xFract="0.63975815"
                           y3="4.48275"
                           yFract="0.56502017"
                           z3="12.55421"
                           zFract="0.43288437"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.18911"
                           xFract="0.97453228"
                           y3="4.03914"
                           yFract="0.50910615"
                           z3="13.4096"
                           zFract="0.46237925"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.08626"
                           xFract="0.30548744"
                           y3="5.64927"
                           yFract="0.71205209"
                           z3="13.89832"
                           zFract="0.47923091"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.72992"
                           xFract="0.30113483"
                           y3="7.7055"
                           yFract="0.97122591"
                           z3="13.93684"
                           zFract="0.48055913"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.37445"
                           xFract="0.62499678"
                           y3="5.28307"
                           yFract="0.66589507"
                           z3="14.89822"
                           zFract="0.51370867"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="10.99989"
                           xFract="0.63175565"
                           y3="7.20679"
                           yFract="0.9083669"
                           z3="14.82157"
                           zFract="0.51106569"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="11.78543"
                           xFract="0.95025332"
                           y3="5.01026"
                           yFract="0.63150922"
                           z3="15.77542"
                           zFract="0.54395559"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="13.46572"
                           xFract="0.96254067"
                           y3="6.94633"
                           yFract="0.87553769"
                           z3="15.25291"
                           zFract="0.52593881"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.25658"
                           xFract="0.31132614"
                           y3="4.57522"
                           yFract="0.57667539"
                           z3="16.14647"
                           zFract="0.55674985"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.72504"
                           xFract="0.2859631"
                           y3="6.62524"
                           yFract="0.83506648"
                           z3="16.15186"
                           zFract="0.5569357"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="12.7083"
                           xFract="0.97322447"
                           y3="5.91273"
                           yFract="0.74525943"
                           z3="13.07483"
                           zFract="0.45083598"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="4.96464"
                           xFract="0.04147803"
                           y3="5.66907"
                           yFract="0.71454775"
                           z3="0.05267"
                           zFract="0.00181613"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="9.1052"
                           xFract="0.39811169"
                           y3="7.20338"
                           yFract="0.90793709"
                           z3="0.38043"
                           zFract="0.01311769"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="7.42236"
                           xFract="0.39155748"
                           y3="5.20733"
                           yFract="0.65634856"
                           z3="0.71568"
                           zFract="0.02467751"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="11.43922"
                           xFract="0.69908865"
                           y3="7.0771"
                           yFract="0.89202036"
                           z3="1.25911"
                           zFract="0.04341564"/>
                     <atom elementType="Cu"
                           id="a78"
                           x3="9.70555"
                           xFract="0.6824022"
                           y3="5.11928"
                           yFract="0.64525045"
                           z3="1.39428"
                           zFract="0.04807646"/>
                     <atom elementType="Cu"
                           id="a79"
                           x3="13.64926"
                           xFract="0.99856581"
                           y3="6.81385"
                           yFract="0.85883948"
                           z3="2.2566"
                           zFract="0.0778103"/>
                     <atom elementType="Cu"
                           id="a80"
                           x3="4.0206"
                           xFract="0.0074274"
                           y3="4.85055"
                           yFract="0.61137886"
                           z3="2.26439"
                           zFract="0.07807891"/>
                     <atom elementType="Cu"
                           id="a81"
                           x3="8.14865"
                           xFract="0.34920394"
                           y3="6.51688"
                           yFract="0.82140843"
                           z3="2.8729"
                           zFract="0.09906107"/>
                     <atom elementType="Cu"
                           id="a82"
                           x3="6.4440"
                           xFract="0.33958317"
                           y3="4.52453"
                           yFract="0.57028626"
                           z3="2.9701"
                           zFract="0.10241265"/>
                     <atom elementType="Cu"
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                  </formula>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.72732"
                           xFract="0.05756652"
                           y3="7.66835"
                           yFract="0.9665434"
                           z3="0.07884"
                           zFract="0.0027185"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.43407"
                           xFract="0.97888316"
                           y3="3.07126"
                           yFract="0.38711145"
                           z3="11.02563"
                           zFract="0.38017708"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.94153"
                           xFract="0.99447816"
                           y3="1.08862"
                           yFract="0.13721315"
                           z3="10.96442"
                           zFract="0.37806648"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.80852"
                           xFract="0.32817417"
                           y3="2.63463"
                           yFract="0.33207721"
                           z3="11.8488"
                           zFract="0.40856098"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14618"
                           xFract="0.31079913"
                           y3="0.7710"
                           yFract="0.09717931"
                           z3="11.72508"
                           zFract="0.40429496"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19809"
                           xFract="0.65365036"
                           y3="2.33342"
                           yFract="0.29411173"
                           z3="12.44583"
                           zFract="0.4291473"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.54275"
                           xFract="0.65202499"
                           y3="0.32217"
                           yFract="0.04060734"
                           z3="12.56609"
                           zFract="0.43329401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.4053"
                           xFract="0.98615268"
                           y3="7.86291"
                           yFract="0.99106637"
                           z3="13.11912"
                           zFract="0.45236315"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.87687"
                           xFract="0.31350037"
                           y3="1.63912"
                           yFract="0.20659994"
                           z3="13.99195"
                           zFract="0.48245939"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.44512"
                           xFract="0.29334113"
                           y3="3.75975"
                           yFract="0.47389094"
                           z3="13.97726"
                           zFract="0.48195286"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.27545"
                           xFract="0.63626158"
                           y3="1.37587"
                           yFract="0.17341906"
                           z3="14.53529"
                           zFract="0.50119441"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.97986"
                           xFract="0.65741136"
                           y3="3.25359"
                           yFract="0.41009291"
                           z3="14.6487"
                           zFract="0.50510492"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.63017"
                           xFract="0.97540262"
                           y3="0.89646"
                           yFract="0.11299269"
                           z3="15.27975"
                           zFract="0.52686429"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.35914"
                           xFract="0.98632272"
                           y3="2.90571"
                           yFract="0.366245"
                           z3="15.37205"
                           zFract="0.53004691"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.83245"
                           xFract="0.27667276"
                           y3="0.7252"
                           yFract="0.09140653"
                           z3="16.23135"
                           zFract="0.55967661"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.65509"
                           xFract="0.30628979"
                           y3="2.66375"
                           yFract="0.33574758"
                           z3="16.18732"
                           zFract="0.5581584"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.56012"
                           xFract="0.00027719"
                           y3="1.9080"
                           yFract="0.24049043"
                           z3="13.09472"
                           zFract="0.45152181"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.85913"
                           xFract="0.06639048"
                           y3="1.61855"
                           yFract="0.20400723"
                           z3="0.01044"
                           zFract="0.00035998"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.81563"
                           xFract="0.37789497"
                           y3="3.37499"
                           yFract="0.42539455"
                           z3="0.60603"
                           zFract="0.02089665"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20532"
                           xFract="0.3789246"
                           y3="1.39256"
                           yFract="0.17552272"
                           z3="0.42607"
                           zFract="0.01469141"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.2250"
                           xFract="0.70924375"
                           y3="3.03979"
                           yFract="0.38314487"
                           z3="1.29937"
                           zFract="0.04480385"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.54167"
                           xFract="0.69678062"
                           y3="1.10174"
                           yFract="0.13886684"
                           z3="1.34863"
                           zFract="0.0465024"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.43526"
                           xFract="0.9930804"
                           y3="2.93192"
                           yFract="0.36954859"
                           z3="2.23781"
                           zFract="0.0771624"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69179"
                           xFract="0.00091823"
                           y3="0.83816"
                           yFract="0.10564437"
                           z3="2.26787"
                           zFract="0.0781989"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.8454"
                           xFract="0.35057544"
                           y3="2.45764"
                           yFract="0.30976882"
                           z3="2.82231"
                           zFract="0.09731667"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.26042"
                           xFract="0.36224743"
                           y3="0.40069"
                           yFract="0.05050425"
                           z3="2.66782"
                           zFract="0.09198967"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.13696"
                           xFract="0.67080447"
                           y3="2.08843"
                           yFract="0.26323241"
                           z3="3.63416"
                           zFract="0.12531024"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.48581"
                           xFract="0.64888329"
                           y3="0.28359"
                           yFract="0.03574459"
                           z3="3.65838"
                           zFract="0.12614537"/>
                     <atom elementType="Cu"
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                           x3="1.59376"
                           xFract="0.00146204"
                           y3="1.93745"
                           yFract="0.24420241"
                           z3="4.41773"
                           zFract="0.15232868"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.48808"
                           xFract="0.00496638"
                           y3="7.89699"
                           yFract="0.99536192"
                           z3="4.4282"
                           zFract="0.1526897"/>
                     <atom elementType="Cu"
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                           x3="3.93045"
                           xFract="0.31711144"
                           y3="1.66893"
                           yFract="0.21035728"
                           z3="5.21488"
                           zFract="0.17981538"/>
                     <atom elementType="Cu"
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                           xFract="0.33117976"
                           y3="3.53182"
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                           zFract="0.17547592"/>
                     <atom elementType="Cu"
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                           xFract="0.66570401"
                           y3="1.18948"
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                           zFract="0.20592973"/>
                     <atom elementType="Cu"
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                           xFract="0.66763424"
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                           yFract="0.40672629"
                           z3="5.91103"
                           zFract="0.20381948"/>
                     <atom elementType="Cu"
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                           xFract="0.0000005"
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                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
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                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
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                     <atom elementType="Cu"
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                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
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                     <atom elementType="Cu"
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                           xFract="0.6359748"
                           y3="0.35506"
                           yFract="0.0447529"
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                     <atom elementType="Cu"
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                           xFract="0.64855891"
                           y3="2.3312"
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                           zFract="0.57450974"/>
                     <atom elementType="Cu"
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                           xFract="0.02950969"
                           y3="3.77694"
                           yFract="0.47605762"
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                     <atom elementType="Cu"
                           id="a50"
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                           xFract="0.33333404"
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                           yFract="0.95833295"
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                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           xFract="0.66666613"
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                           yFract="0.91666685"
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                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           xFract="0.66666738"
                           y3="5.28919"
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                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.69257"
                           xFract="0.99182741"
                           y3="6.93372"
                           yFract="0.87394828"
                           z3="10.97956"
                           zFract="0.37858853"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.1501"
                           xFract="0.99819186"
                           y3="4.98147"
                           yFract="0.62788044"
                           z3="11.05728"
                           zFract="0.38126841"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="7.9814"
                           xFract="0.31655082"
                           y3="6.63587"
                           yFract="0.83640632"
                           z3="11.74909"
                           zFract="0.40512286"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.39151"
                           xFract="0.31469651"
                           y3="4.70705"
                           yFract="0.59329166"
                           z3="11.68616"
                           zFract="0.40295295"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.42376"
                           xFract="0.65359921"
                           y3="6.28455"
                           yFract="0.79212482"
                           z3="12.61594"
                           zFract="0.43501289"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.83123"
                           xFract="0.63827811"
                           y3="4.48605"
                           yFract="0.56543611"
                           z3="12.55205"
                           zFract="0.43280989"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.18875"
                           xFract="0.97449085"
                           y3="4.03911"
                           yFract="0.50910237"
                           z3="13.40813"
                           zFract="0.46232857"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.08349"
                           xFract="0.30452321"
                           y3="5.65544"
                           yFract="0.71282978"
                           z3="13.9018"
                           zFract="0.47935091"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.72529"
                           xFract="0.30113579"
                           y3="7.69982"
                           yFract="0.97050998"
                           z3="13.93588"
                           zFract="0.48052602"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.36895"
                           xFract="0.62339088"
                           y3="5.29226"
                           yFract="0.66705341"
                           z3="14.8993"
                           zFract="0.51374591"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.00439"
                           xFract="0.63259977"
                           y3="7.20393"
                           yFract="0.90800642"
                           z3="14.81622"
                           zFract="0.51088121"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="11.79137"
                           xFract="0.95106151"
                           y3="5.00952"
                           yFract="0.63141595"
                           z3="15.78038"
                           zFract="0.54412662"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="13.46008"
                           xFract="0.96194701"
                           y3="6.94531"
                           yFract="0.87540912"
                           z3="15.2585"
                           zFract="0.52613156"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.2538"
                           xFract="0.31097777"
                           y3="4.57527"
                           yFract="0.57668169"
                           z3="16.14082"
                           zFract="0.55655503"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.72846"
                           xFract="0.28605775"
                           y3="6.62849"
                           yFract="0.83547612"
                           z3="16.14929"
                           zFract="0.55684708"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="12.71076"
                           xFract="0.972529"
                           y3="5.92264"
                           yFract="0.74650852"
                           z3="13.07771"
                           zFract="0.45093528"/>
                     <atom elementType="Cu"
                           id="a71"
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                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;;s8s9s12;s8s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16s20;s9s14;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s26;s27s30;s28s32s33;s30s33;s30s33s34s35;s32;;s33s36s37;s33s35s39;s24s25s35s36s39s40;s24s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28;;s2s4s50;s50;s4s6s50s51s52;s13s52;s6s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s6s17s53s56s57s58;s6s19s58s60;s15s17s56s57s60;s56s58s62;s17s19s60s61s62s63;s58s63s64;s19s61s64s65;s13s65s66;s15s17s21s48s62;s62s63s64s68;s13s54s55s58s61s67;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s77;s33s49s74;s38s76s78;s33s35s40s76s80s81;s77s78s81;s31s35s42s78s81s82s83;s38s40s80s82;s83s84;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s86s87s88;s72s88s89;s40s44s46s59s71s85;s38s59s85s87s91;s2s24s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s19s48s64;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.72285"
                           xFract="0.05726456"
                           y3="7.66587"
                           yFract="0.96623082"
                           z3="0.0777"
                           zFract="0.00267919"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.42622"
                           xFract="0.97823537"
                           y3="3.06807"
                           yFract="0.38670937"
                           z3="11.03019"
                           zFract="0.38033431"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.93933"
                           xFract="0.99391102"
                           y3="1.09155"
                           yFract="0.13758246"
                           z3="10.96219"
                           zFract="0.37798959"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.82056"
                           xFract="0.32976897"
                           y3="2.63356"
                           yFract="0.33194234"
                           z3="11.84295"
                           zFract="0.40835926"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1409"
                           xFract="0.31060586"
                           y3="0.76645"
                           yFract="0.09660581"
                           z3="11.72747"
                           zFract="0.40437737"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19621"
                           xFract="0.65382555"
                           y3="2.32938"
                           yFract="0.29360252"
                           z3="12.44275"
                           zFract="0.42904109"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.54312"
                           xFract="0.65175204"
                           y3="0.32533"
                           yFract="0.04100564"
                           z3="12.56827"
                           zFract="0.43336918"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.39854"
                           xFract="0.98555178"
                           y3="7.86059"
                           yFract="0.99077395"
                           z3="13.12454"
                           zFract="0.45255004"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.8727"
                           xFract="0.31354099"
                           y3="1.63361"
                           yFract="0.20590544"
                           z3="13.99489"
                           zFract="0.48256076"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.44774"
                           xFract="0.29334807"
                           y3="3.76289"
                           yFract="0.47428671"
                           z3="13.97601"
                           zFract="0.48190976"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.27448"
                           xFract="0.63660966"
                           y3="1.37123"
                           yFract="0.17283422"
                           z3="14.5412"
                           zFract="0.50139819"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.9715"
                           xFract="0.65584552"
                           y3="3.25888"
                           yFract="0.41075968"
                           z3="14.6471"
                           zFract="0.50504975"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.62484"
                           xFract="0.97429466"
                           y3="0.90092"
                           yFract="0.11355484"
                           z3="15.28241"
                           zFract="0.52695601"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.35505"
                           xFract="0.98550402"
                           y3="2.90882"
                           yFract="0.36663699"
                           z3="15.37249"
                           zFract="0.53006208"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.83248"
                           xFract="0.27684587"
                           y3="0.72352"
                           yFract="0.09119478"
                           z3="16.22741"
                           zFract="0.55954076"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.65315"
                           xFract="0.30638497"
                           y3="2.66043"
                           yFract="0.33532912"
                           z3="16.19078"
                           zFract="0.55827771"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.55771"
                           xFract="0.0003103"
                           y3="1.90472"
                           yFract="0.24007701"
                           z3="13.10285"
                           zFract="0.45180214"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.85702"
                           xFract="0.06615309"
                           y3="1.61832"
                           yFract="0.20397824"
                           z3="0.01418"
                           zFract="0.00048894"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.81998"
                           xFract="0.37853806"
                           y3="3.37394"
                           yFract="0.42526221"
                           z3="0.61244"
                           zFract="0.02111767"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21358"
                           xFract="0.3796331"
                           y3="1.39565"
                           yFract="0.1759122"
                           z3="0.42785"
                           zFract="0.01475279"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.21882"
                           xFract="0.70791789"
                           y3="3.04537"
                           yFract="0.38384819"
                           z3="1.29801"
                           zFract="0.04475696"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.53667"
                           xFract="0.69699503"
                           y3="1.09349"
                           yFract="0.13782698"
                           z3="1.34816"
                           zFract="0.04648619"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.43357"
                           xFract="0.99441951"
                           y3="2.91657"
                           yFract="0.36761383"
                           z3="2.23089"
                           zFract="0.07692379"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.68518"
                           xFract="0.00055466"
                           y3="0.83367"
                           yFract="0.10507844"
                           z3="2.27062"
                           zFract="0.07829373"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.85139"
                           xFract="0.35139283"
                           y3="2.45687"
                           yFract="0.30967177"
                           z3="2.81955"
                           zFract="0.0972215"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.26894"
                           xFract="0.36332584"
                           y3="0.40043"
                           yFract="0.05047148"
                           z3="2.67103"
                           zFract="0.09210035"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.13899"
                           xFract="0.67061956"
                           y3="2.09275"
                           yFract="0.26377691"
                           z3="3.63203"
                           zFract="0.12523679"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.49216"
                           xFract="0.64951825"
                           y3="0.28507"
                           yFract="0.03593114"
                           z3="3.65092"
                           zFract="0.12588814"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.59037"
                           xFract="0.00133581"
                           y3="1.93455"
                           yFract="0.24383688"
                           z3="4.41682"
                           zFract="0.1522973"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.48129"
                           xFract="0.00421858"
                           y3="7.89609"
                           yFract="0.99524848"
                           z3="4.41278"
                           zFract="0.152158"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.94037"
                           xFract="0.31871667"
                           y3="1.66516"
                           yFract="0.2098821"
                           z3="5.20898"
                           zFract="0.17961194"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.56726"
                           xFract="0.33143848"
                           y3="3.53152"
                           yFract="0.4451241"
                           z3="5.08886"
                           zFract="0.17547006"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.36021"
                           xFract="0.66539968"
                           y3="1.19071"
                           yFract="0.1500809"
                           z3="5.96925"
                           zFract="0.20582697"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.04496"
                           xFract="0.66758768"
                           y3="3.2324"
                           yFract="0.40742205"
                           z3="5.91274"
                           zFract="0.20387844"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.43603"
                           xFract="0.63524866"
                           y3="0.35784"
                           yFract="0.0451033"
                           z3="16.68041"
                           zFract="0.57516074"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.14537"
                           xFract="0.64785957"
                           y3="2.32628"
                           yFract="0.29321178"
                           z3="16.6688"
                           zFract="0.57476042"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.32168"
                           xFract="0.0304531"
                           y3="3.7662"
                           yFract="0.47470391"
                           z3="0.19325"
                           zFract="0.00666349"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.70184"
                           xFract="0.99416812"
                           y3="6.92186"
                           yFract="0.87245341"
                           z3="10.9897"
                           zFract="0.37893817"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.14958"
                           xFract="0.99899381"
                           y3="4.97288"
                           yFract="0.62679773"
                           z3="11.05384"
                           zFract="0.38114979"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="7.96969"
                           xFract="0.31587001"
                           y3="6.62828"
                           yFract="0.83544965"
                           z3="11.75762"
                           zFract="0.40541698"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.38542"
                           xFract="0.31319723"
                           y3="4.71446"
                           yFract="0.59422564"
                           z3="11.68682"
                           zFract="0.40297571"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.42779"
                           xFract="0.65409186"
                           y3="6.2846"
                           yFract="0.79213112"
                           z3="12.61778"
                           zFract="0.43507634"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.82192"
                           xFract="0.63694081"
                           y3="4.48791"
                           yFract="0.56567056"
                           z3="12.55006"
                           zFract="0.43274127"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.18802"
                           xFract="0.97442792"
                           y3="4.03884"
                           yFract="0.50906833"
                           z3="13.40607"
                           zFract="0.46225753"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.08077"
                           xFract="0.30359842"
                           y3="5.66128"
                           yFract="0.71356587"
                           z3="13.90559"
                           zFract="0.47948159"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.72083"
                           xFract="0.30124949"
                           y3="7.69323"
                           yFract="0.96967936"
                           z3="13.93498"
                           zFract="0.48049499"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.36416"
                           xFract="0.62190896"
                           y3="5.30109"
                           yFract="0.66816637"
                           z3="14.90013"
                           zFract="0.51377453"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.00889"
                           xFract="0.63343885"
                           y3="7.20112"
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                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a74 a80" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;;s8s9s12;s8s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16s20;s9s14;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s26;s27s30;s28s32s33;s30s33;s30s33s34s35;s32;;s33s36s37;s33s35s39;s24s25s35s36s39s40;s24s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28;;s2s4s50;s50;s4s6s50s51s52;s13s52;s6s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s6s17s53s56s57s58;s6s19s58s60;s15s17s56s57s60;s56s58s62;s17s19s60s61s62s63;s58s63s64;s19s61s64s65;s13s65s66;s15s17s21s48s62;s62s63s64s68;s13s54s55s58s61s67;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s77;s33s49s74;s38s76s78;s27s33s35s40s76s80s81;s77s78s81;s31s35s42s78s81s82s83;s38s40s80s82;s83s84;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s86s87s88;s72s88s89;s40s44s46s59s71s85;s38s59s85s87s91;s2s24s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s19s48s64;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.71799"
                           xFract="0.05695376"
                           y3="7.6630"
                           yFract="0.96586907"
                           z3="0.07708"
                           zFract="0.00265781"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.41948"
                           xFract="0.97771559"
                           y3="3.06497"
                           yFract="0.38631864"
                           z3="11.03511"
                           zFract="0.38050396"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.93626"
                           xFract="0.99334937"
                           y3="1.09336"
                           yFract="0.1378106"
                           z3="10.96032"
                           zFract="0.37792511"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.83187"
                           xFract="0.33123327"
                           y3="2.63289"
                           yFract="0.33185789"
                           z3="11.83705"
                           zFract="0.40815582"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1365"
                           xFract="0.31060497"
                           y3="0.76107"
                           yFract="0.0959277"
                           z3="11.72991"
                           zFract="0.40446151"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19471"
                           xFract="0.65400029"
                           y3="2.32581"
                           yFract="0.29315254"
                           z3="12.44023"
                           zFract="0.4289542"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.54304"
                           xFract="0.65144773"
                           y3="0.32825"
                           yFract="0.04137368"
                           z3="12.56967"
                           zFract="0.43341745"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.39208"
                           xFract="0.98490524"
                           y3="7.85909"
                           yFract="0.99058488"
                           z3="13.12976"
                           zFract="0.45273003"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.86884"
                           xFract="0.31358964"
                           y3="1.6284"
                           yFract="0.20524875"
                           z3="13.99774"
                           zFract="0.48265903"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.4506"
                           xFract="0.29343608"
                           y3="3.76552"
                           yFract="0.47461821"
                           z3="13.97485"
                           zFract="0.48186976"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.27364"
                           xFract="0.63695262"
                           y3="1.3668"
                           yFract="0.17227585"
                           z3="14.54784"
                           zFract="0.50162715"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.96343"
                           xFract="0.65427818"
                           y3="3.26454"
                           yFract="0.41147308"
                           z3="14.64524"
                           zFract="0.50498562"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.6198"
                           xFract="0.97318924"
                           y3="0.90571"
                           yFract="0.11415859"
                           z3="15.28548"
                           zFract="0.52706187"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.35087"
                           xFract="0.98468328"
                           y3="2.91184"
                           yFract="0.36701764"
                           z3="15.37321"
                           zFract="0.5300869"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.83316"
                           xFract="0.27712748"
                           y3="0.72156"
                           yFract="0.09094773"
                           z3="16.22364"
                           zFract="0.55941076"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.65114"
                           xFract="0.30646748"
                           y3="2.65715"
                           yFract="0.3349157"
                           z3="16.19397"
                           zFract="0.5583877"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.55447"
                           xFract="0.00009873"
                           y3="1.90285"
                           yFract="0.23984131"
                           z3="13.11164"
                           zFract="0.45210523"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.85463"
                           xFract="0.0658539"
                           y3="1.61836"
                           yFract="0.20398328"
                           z3="0.01849"
                           zFract="0.00063756"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.82373"
                           xFract="0.37911007"
                           y3="3.37286"
                           yFract="0.42512608"
                           z3="0.61904"
                           zFract="0.02134525"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22169"
                           xFract="0.38032712"
                           y3="1.3987"
                           yFract="0.17629663"
                           z3="0.43015"
                           zFract="0.01483209"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.21238"
                           xFract="0.7066063"
                           y3="3.05049"
                           yFract="0.38449353"
                           z3="1.29682"
                           zFract="0.04471592"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.53149"
                           xFract="0.69714081"
                           y3="1.0857"
                           yFract="0.13684511"
                           z3="1.34741"
                           zFract="0.04646033"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.43258"
                           xFract="0.99588942"
                           y3="2.90078"
                           yFract="0.3656236"
                           z3="2.22459"
                           zFract="0.07670656"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.67991"
                           xFract="0.00032835"
                           y3="0.82946"
                           yFract="0.1045478"
                           z3="2.27272"
                           zFract="0.07836614"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.85651"
                           xFract="0.35204429"
                           y3="2.45668"
                           yFract="0.30964782"
                           z3="2.81667"
                           zFract="0.09712219"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.27674"
                           xFract="0.36418626"
                           y3="0.40145"
                           yFract="0.05060004"
                           z3="2.67406"
                           zFract="0.09220483"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.14156"
                           xFract="0.67041059"
                           y3="2.09797"
                           yFract="0.26443486"
                           z3="3.63028"
                           zFract="0.12517645"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.49878"
                           xFract="0.65027228"
                           y3="0.2857"
                           yFract="0.03601054"
                           z3="3.64406"
                           zFract="0.1256516"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.58693"
                           xFract="0.00115903"
                           y3="1.93209"
                           yFract="0.24352681"
                           z3="4.41561"
                           zFract="0.15225558"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.47428"
                           xFract="0.00348497"
                           y3="7.89478"
                           yFract="0.99508337"
                           z3="4.39819"
                           zFract="0.15165492"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.9505"
                           xFract="0.32037708"
                           y3="1.6611"
                           yFract="0.20937037"
                           z3="5.20256"
                           zFract="0.17939057"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.56978"
                           xFract="0.33176482"
                           y3="3.53137"
                           yFract="0.44510519"
                           z3="5.08903"
                           zFract="0.17547592"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.35952"
                           xFract="0.66509565"
                           y3="1.19288"
                           yFract="0.15035442"
                           z3="5.96557"
                           zFract="0.20570008"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.0488"
                           xFract="0.66751942"
                           y3="3.23778"
                           yFract="0.40810016"
                           z3="5.91414"
                           zFract="0.20392671"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.43234"
                           xFract="0.63450255"
                           y3="0.36072"
                           yFract="0.0454663"
                           z3="16.68665"
                           zFract="0.57537591"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.13571"
                           xFract="0.64716573"
                           y3="2.32133"
                           yFract="0.29258787"
                           z3="16.67641"
                           zFract="0.57502282"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.32075"
                           xFract="0.03142726"
                           y3="3.7554"
                           yFract="0.47334265"
                           z3="0.18931"
                           zFract="0.00652764"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.71097"
                           xFract="0.99638869"
                           y3="6.91102"
                           yFract="0.8710871"
                           z3="10.99958"
                           zFract="0.37927884"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.14802"
                           xFract="0.99971875"
                           y3="4.96378"
                           yFract="0.62565073"
                           z3="11.04986"
                           zFract="0.38101256"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="7.95892"
                           xFract="0.31521857"
                           y3="6.62155"
                           yFract="0.83460138"
                           z3="11.76578"
                           zFract="0.40569835"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.37984"
                           xFract="0.31186984"
                           y3="4.72079"
                           yFract="0.5950235"
                           z3="11.68835"
                           zFract="0.40302847"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.43093"
                           xFract="0.65441712"
                           y3="6.28522"
                           yFract="0.79220927"
                           z3="12.61896"
                           zFract="0.43511703"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
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                     <bond atomRefs2="a64 a65" order="S"/>
                     <bond atomRefs2="a64 a95" order="S"/>
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                     <bond atomRefs2="a64 a69" order="S"/>
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                     <bond atomRefs2="a66 a67" order="S"/>
                     <bond atomRefs2="a67 a70" order="S"/>
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                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
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                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a74 a80" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;;s8s9s12;s8s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16s20;s9s14;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s26;s27s28s30;s28s32s33;s30s33;s30s33s34s35;s32;;s33s36s37;s33s35s39;s24s25s35s36s39s40;s24s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28;;s2s4s50;s50;s4s6s50s51s52;s13s52;s6s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s6s17s53s56s57s58;s6s19s58s60;s15s17s56s57s60;s56s58s62;s17s19s60s61s62s63;s58s63s64;s19s61s64s65;s13s65s66;s15s17s21s48s62;s62s63s64s68;s13s54s55s58s61s67;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s77;s33s49s74;s38s76s78;s27s33s35s40s76s80s81;s77s78s81;s31s35s42s78s81s82s83;s38s40s80s82;s83s84;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s86s87s88;s72s88s89;s40s44s46s59s71s85;s38s59s85s87s91;s2s24s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s19s48s64;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.71277"
                           xFract="0.05663783"
                           y3="7.65974"
                           yFract="0.96545817"
                           z3="0.07696"
                           zFract="0.00265367"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.41385"
                           xFract="0.97732281"
                           y3="3.06197"
                           yFract="0.38594051"
                           z3="11.04041"
                           zFract="0.38068671"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.93235"
                           xFract="0.99279693"
                           y3="1.09405"
                           yFract="0.13789757"
                           z3="10.95886"
                           zFract="0.37787477"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.8424"
                           xFract="0.33256394"
                           y3="2.63259"
                           yFract="0.33182008"
                           z3="11.83113"
                           zFract="0.4079517"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13296"
                           xFract="0.31078893"
                           y3="0.75491"
                           yFract="0.09515128"
                           z3="11.7324"
                           zFract="0.40454737"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1936"
                           xFract="0.6541768"
                           y3="2.3227"
                           yFract="0.29276055"
                           z3="12.43829"
                           zFract="0.42888731"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.5425"
                           xFract="0.6511108"
                           y3="0.33093"
                           yFract="0.04171148"
                           z3="12.5703"
                           zFract="0.43343917"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.38595"
                           xFract="0.98421073"
                           y3="7.85847"
                           yFract="0.99050674"
                           z3="13.13481"
                           zFract="0.45290416"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.86528"
                           xFract="0.31364105"
                           y3="1.62353"
                           yFract="0.20463492"
                           z3="14.0005"
                           zFract="0.4827542"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.45365"
                           xFract="0.29360301"
                           y3="3.7676"
                           yFract="0.47488037"
                           z3="13.97376"
                           zFract="0.48183217"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2729"
                           xFract="0.63728373"
                           y3="1.36261"
                           yFract="0.17174773"
                           z3="14.55517"
                           zFract="0.50187989"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.95562"
                           xFract="0.65270967"
                           y3="3.27053"
                           yFract="0.41222808"
                           z3="14.64319"
                           zFract="0.50491493"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.61508"
                           xFract="0.97209006"
                           y3="0.91083"
                           yFract="0.11480393"
                           z3="15.28894"
                           zFract="0.52718117"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.34661"
                           xFract="0.98386376"
                           y3="2.91475"
                           yFract="0.36738443"
                           z3="15.37418"
                           zFract="0.53012035"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.83447"
                           xFract="0.27751412"
                           y3="0.71933"
                           yFract="0.09066666"
                           z3="16.2200"
                           zFract="0.55928525"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.64903"
                           xFract="0.30653058"
                           y3="2.65394"
                           yFract="0.3345111"
                           z3="16.19688"
                           zFract="0.55848804"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.6478"
                           xFract="0.99965103"
                           y3="1.90232"
                           yFract="0.23977451"
                           z3="13.12103"
                           zFract="0.45242901"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.85199"
                           xFract="0.06550165"
                           y3="1.61862"
                           yFract="0.20401605"
                           z3="0.02336"
                           zFract="0.00080548"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.82687"
                           xFract="0.37960675"
                           y3="3.37178"
                           yFract="0.42498995"
                           z3="0.62579"
                           zFract="0.021578"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2296"
                           xFract="0.3810055"
                           y3="1.40166"
                           yFract="0.17666972"
                           z3="0.43295"
                           zFract="0.01492864"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.20571"
                           xFract="0.70532176"
                           y3="3.05506"
                           yFract="0.38506955"
                           z3="1.29582"
                           zFract="0.04468144"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.52617"
                           xFract="0.69722192"
                           y3="1.07838"
                           yFract="0.13592247"
                           z3="1.34639"
                           zFract="0.04642516"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.43227"
                           xFract="0.99748466"
                           y3="2.88458"
                           yFract="0.36358171"
                           z3="2.2189"
                           zFract="0.07651036"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.67596"
                           xFract="0.00023177"
                           y3="0.82558"
                           yFract="0.10405875"
                           z3="2.2741"
                           zFract="0.07841372"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.86077"
                           xFract="0.35253106"
                           y3="2.45707"
                           yFract="0.30969697"
                           z3="2.8137"
                           zFract="0.09701978"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.2838"
                           xFract="0.36483127"
                           y3="0.4037"
                           yFract="0.05088364"
                           z3="2.67692"
                           zFract="0.09230344"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.14468"
                           xFract="0.67017879"
                           y3="2.10409"
                           yFract="0.26520624"
                           z3="3.6289"
                           zFract="0.12512887"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.50568"
                           xFract="0.65114356"
                           y3="0.28551"
                           yFract="0.0359866"
                           z3="3.63782"
                           zFract="0.12543644"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.58348"
                           xFract="0.00093968"
                           y3="1.93004"
                           yFract="0.24326843"
                           z3="4.41413"
                           zFract="0.15220455"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.46707"
                           xFract="0.002769"
                           y3="7.89305"
                           yFract="0.99486531"
                           z3="4.38452"
                           zFract="0.15118356"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.96076"
                           xFract="0.3220848"
                           y3="1.65673"
                           yFract="0.20881956"
                           z3="5.19565"
                           zFract="0.17915231"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.57296"
                           xFract="0.33215754"
                           y3="3.53137"
                           yFract="0.44510519"
                           z3="5.08951"
                           zFract="0.17549247"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.35962"
                           xFract="0.66479642"
                           y3="1.19597"
                           yFract="0.15074389"
                           z3="5.96121"
                           zFract="0.20554974"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.05237"
                           xFract="0.66743495"
                           y3="3.24299"
                           yFract="0.40875685"
                           z3="5.91525"
                           zFract="0.20396499"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.42854"
                           xFract="0.63373883"
                           y3="0.36364"
                           yFract="0.04583435"
                           z3="16.69318"
                           zFract="0.57560107"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.12606"
                           xFract="0.64647312"
                           y3="2.31638"
                           yFract="0.29196396"
                           z3="16.68432"
                           zFract="0.57529557"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.32002"
                           xFract="0.03242713"
                           y3="3.74459"
                           yFract="0.47198012"
                           z3="0.18509"
                           zFract="0.00638213"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
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                     <bond atomRefs2="a74 a80" order="S"/>
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                     <bond atomRefs2="a75 a77" order="S"/>
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                     <bond atomRefs2="a76 a81" order="S"/>
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                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
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                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;;s8s9s12;s8s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16s20;s6s7s10s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s26;s27s28s30;s28s32s33;s30s33;s30s33s34s35;s32;;s33s36s37;s33s35s39;s24s25s35s36s39s40;s24s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28;;s2s4s50;s50;s4s6s50s51s52;s13s52;s2s8;s50s51s53;s2s4s8s10s15s51s55s56;s52s53s56;s2s51s55;s4s6s17s53s56s57s58;s6s19s22s58s60;s15s17s56s57s60;s56s58s62;s17s19s60s61s62s63;s58s63s64;s19s61s64s65;s13s65s66;s15s17s21s48s62;s62s63s64s68;s13s54s58s61s67;s2s3s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s77;s33s49s74;s38s76s78;s27s33s35s40s76s80s81;s77s78s81;s31s35s42s78s81s82s83;s38s40s80s82;s83s84;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s86s87s88;s72s88s89;s40s44s46s59s71s85;s38s59s85s87s91;s2s24s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s19s48s64;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.70718"
                           xFract="0.05631452"
                           y3="7.6561"
                           yFract="0.96499937"
                           z3="0.07732"
                           zFract="0.00266609"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.4093"
                           xFract="0.97705533"
                           y3="3.05905"
                           yFract="0.38557246"
                           z3="11.04608"
                           zFract="0.38088222"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.92764"
                           xFract="0.99225862"
                           y3="1.09362"
                           yFract="0.13784337"
                           z3="10.95784"
                           zFract="0.3778396"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.85208"
                           xFract="0.33375536"
                           y3="2.63263"
                           yFract="0.33182512"
                           z3="11.82523"
                           zFract="0.40774826"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13025"
                           xFract="0.31114699"
                           y3="0.74804"
                           yFract="0.09428536"
                           z3="11.73496"
                           zFract="0.40463564"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19291"
                           xFract="0.65435981"
                           y3="2.32004"
                           yFract="0.29242527"
                           z3="12.43698"
                           zFract="0.42884214"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.54147"
                           xFract="0.65073252"
                           y3="0.33342"
                           yFract="0.04202533"
                           z3="12.57017"
                           zFract="0.43343469"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.38015"
                           xFract="0.98346621"
                           y3="7.85875"
                           yFract="0.99054203"
                           z3="13.13974"
                           zFract="0.45307415"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.86203"
                           xFract="0.31369647"
                           y3="1.6190"
                           yFract="0.20406395"
                           z3="14.00315"
                           zFract="0.48284558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.45681"
                           xFract="0.29383797"
                           y3="3.76914"
                           yFract="0.47507448"
                           z3="13.9727"
                           zFract="0.48179562"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.27222"
                           xFract="0.63759804"
                           y3="1.35866"
                           yFract="0.17124986"
                           z3="14.56315"
                           zFract="0.50215505"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.94804"
                           xFract="0.65114032"
                           y3="3.27681"
                           yFract="0.41301963"
                           z3="14.64102"
                           zFract="0.50484011"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.61067"
                           xFract="0.9709969"
                           y3="0.91627"
                           yFract="0.11548961"
                           z3="15.2928"
                           zFract="0.52731427"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.34231"
                           xFract="0.98304938"
                           y3="2.91756"
                           yFract="0.36773861"
                           z3="15.37535"
                           zFract="0.53016069"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.8364"
                           xFract="0.27800153"
                           y3="0.71686"
                           yFract="0.09035533"
                           z3="16.21649"
                           zFract="0.55916422"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.64681"
                           xFract="0.30657102"
                           y3="2.65082"
                           yFract="0.33411785"
                           z3="16.19951"
                           zFract="0.55857873"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.64294"
                           xFract="0.99897521"
                           y3="1.90307"
                           yFract="0.23986904"
                           z3="13.13097"
                           zFract="0.45277175"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.84909"
                           xFract="0.06509814"
                           y3="1.61907"
                           yFract="0.20407277"
                           z3="0.02879"
                           zFract="0.00099271"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.82939"
                           xFract="0.38002787"
                           y3="3.37069"
                           yFract="0.42485257"
                           z3="0.63268"
                           zFract="0.02181557"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23724"
                           xFract="0.38165862"
                           y3="1.40454"
                           yFract="0.17703272"
                           z3="0.43624"
                           zFract="0.01504208"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.19888"
                           xFract="0.70407696"
                           y3="3.05904"
                           yFract="0.3855712"
                           z3="1.29506"
                           zFract="0.04465524"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.52077"
                           xFract="0.69724374"
                           y3="1.07155"
                           yFract="0.1350616"
                           z3="1.34508"
                           zFract="0.04637999"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.4326"
                           xFract="0.99919725"
                           y3="2.8680"
                           yFract="0.36149191"
                           z3="2.21377"
                           zFract="0.07633347"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.67334"
                           xFract="0.00026315"
                           y3="0.82206"
                           yFract="0.10361508"
                           z3="2.2747"
                           zFract="0.07843441"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.86418"
                           xFract="0.3528574"
                           y3="2.45801"
                           yFract="0.30981546"
                           z3="2.81064"
                           zFract="0.09691427"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.29011"
                           xFract="0.36526467"
                           y3="0.40713"
                           yFract="0.05131597"
                           z3="2.67962"
                           zFract="0.09239654"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.14834"
                           xFract="0.66992192"
                           y3="2.11112"
                           yFract="0.26609233"
                           z3="3.62788"
                           zFract="0.1250937"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.51286"
                           xFract="0.65213312"
                           y3="0.28449"
                           yFract="0.03585803"
                           z3="3.6322"
                           zFract="0.12524266"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.58002"
                           xFract="0.00068077"
                           y3="1.92837"
                           yFract="0.24305793"
                           z3="4.4124"
                           zFract="0.1521449"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.45971"
                           xFract="0.00207686"
                           y3="7.8909"
                           yFract="0.99459432"
                           z3="4.37188"
                           zFract="0.15074772"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.97109"
                           xFract="0.32383142"
                           y3="1.65206"
                           yFract="0.20823094"
                           z3="5.18828"
                           zFract="0.17889818"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.57678"
                           xFract="0.33261417"
                           y3="3.53152"
                           yFract="0.4451241"
                           z3="5.09031"
                           zFract="0.17552006"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.36051"
                           xFract="0.66450703"
                           y3="1.19993"
                           yFract="0.15124302"
                           z3="5.95621"
                           zFract="0.20537734"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.05563"
                           xFract="0.66733035"
                           y3="3.24802"
                           yFract="0.40939085"
                           z3="5.91605"
                           zFract="0.20399257"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
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                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
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                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
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                     <bond atomRefs2="a83 a85" order="S"/>
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                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;;s8s9s12;s8s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16s20;s6s7s10s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s26;s27s28s30;s28s32s33;s30s33;s30s33s34s35;s32;;s33s36s37;s33s35s39;s24s25s35s36s39s40;s24s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28;;s2s4s50;s50;s4s6s50s51s52;s51;s2s8s54;s50s51s53s54;s2s4s8s10s15s51s54s55s56;s52s53s56;s2s51s54s55;s4s6s17s53s56s57s58;s6s19s22s58s60;s15s17s56s57s60;s56s58s62;s17s19s60s62s63;s58s63s64;s19s61s64s65;s13s65s66;s15s17s21s48s62;s62s63s64s68;s13s58s61s67;s2s3s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s77;s33s49s74;s38s76s78;s27s33s35s40s76s80s81;s77s78s81;s31s35s42s78s81s82s83;s79s83;s83s84s85;s38s40s42s81s82s84;s38s81s83s87;s42s72s73s83s84s86s87s88;s72s85s88s89;s40s44s46s59s71;s38s59s87s91;s2s24s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s19s48s64;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.70125"
                           xFract="0.05598754"
                           y3="7.65208"
                           yFract="0.96449268"
                           z3="0.07815"
                           zFract="0.00269471"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.40584"
                           xFract="0.97691743"
                           y3="3.05618"
                           yFract="0.38521072"
                           z3="11.05214"
                           zFract="0.38109118"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.92218"
                           xFract="0.99174062"
                           y3="1.09207"
                           yFract="0.137648"
                           z3="10.95732"
                           zFract="0.37782167"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.86087"
                           xFract="0.3348056"
                           y3="2.63298"
                           yFract="0.33186923"
                           z3="11.81936"
                           zFract="0.40754585"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12831"
                           xFract="0.31166669"
                           y3="0.74051"
                           yFract="0.09333625"
                           z3="11.73758"
                           zFract="0.40472598"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19263"
                           xFract="0.65455009"
                           y3="2.31781"
                           yFract="0.2921442"
                           z3="12.43632"
                           zFract="0.42881938"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.53997"
                           xFract="0.65031435"
                           y3="0.33573"
                           yFract="0.04231648"
                           z3="12.56929"
                           zFract="0.43340435"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.37471"
                           xFract="0.98267137"
                           y3="7.85997"
                           yFract="0.9906958"
                           z3="13.14458"
                           zFract="0.45324104"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.85907"
                           xFract="0.3137514"
                           y3="1.61483"
                           yFract="0.20353835"
                           z3="14.00568"
                           zFract="0.48293281"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.46005"
                           xFract="0.2941413"
                           y3="3.7701"
                           yFract="0.47519548"
                           z3="13.97164"
                           zFract="0.48175907"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.27158"
                           xFract="0.63789109"
                           y3="1.35497"
                           yFract="0.17078476"
                           z3="14.57173"
                           zFract="0.5024509"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.94069"
                           xFract="0.64957216"
                           y3="3.28336"
                           yFract="0.41384521"
                           z3="14.63879"
                           zFract="0.50476321"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.60659"
                           xFract="0.96991626"
                           y3="0.92199"
                           yFract="0.11621057"
                           z3="15.29708"
                           zFract="0.52746185"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.33799"
                           xFract="0.98224362"
                           y3="2.92026"
                           yFract="0.36807893"
                           z3="15.37671"
                           zFract="0.53020759"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.83891"
                           xFract="0.27858477"
                           y3="0.71415"
                           yFract="0.09001375"
                           z3="16.21309"
                           zFract="0.55904698"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.64445"
                           xFract="0.30658409"
                           y3="2.6478"
                           yFract="0.3337372"
                           z3="16.20186"
                           zFract="0.55865976"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.6373"
                           xFract="0.99808408"
                           y3="1.9050"
                           yFract="0.2401123"
                           z3="13.1414"
                           zFract="0.45313139"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.84596"
                           xFract="0.06464807"
                           y3="1.6197"
                           yFract="0.20415218"
                           z3="0.03475"
                           zFract="0.00119822"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.83129"
                           xFract="0.38037142"
                           y3="3.36961"
                           yFract="0.42471644"
                           z3="0.63969"
                           zFract="0.02205729"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.24459"
                           xFract="0.382287"
                           y3="1.40731"
                           yFract="0.17738186"
                           z3="0.43998"
                           zFract="0.01517104"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.19193"
                           xFract="0.70287985"
                           y3="3.0624"
                           yFract="0.38599471"
                           z3="1.29456"
                           zFract="0.044638"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.51532"
                           xFract="0.69720695"
                           y3="1.06524"
                           yFract="0.13426626"
                           z3="1.34348"
                           zFract="0.04632482"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.33615"
                           xFract="0.0010182"
                           y3="2.85109"
                           yFract="0.35936052"
                           z3="2.2092"
                           zFract="0.07617589"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.67205"
                           xFract="0.00041945"
                           y3="0.81893"
                           yFract="0.10322056"
                           z3="2.27446"
                           zFract="0.07842614"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.86677"
                           xFract="0.35303003"
                           y3="2.45947"
                           yFract="0.30999948"
                           z3="2.80752"
                           zFract="0.09680669"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.29568"
                           xFract="0.36549274"
                           y3="0.41169"
                           yFract="0.05189073"
                           z3="2.6822"
                           zFract="0.09248551"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.15253"
                           xFract="0.66964076"
                           y3="2.11904"
                           yFract="0.26709059"
                           z3="3.62719"
                           zFract="0.12506991"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.52035"
                           xFract="0.6532386"
                           y3="0.2827"
                           yFract="0.03563241"
                           z3="3.6272"
                           zFract="0.12507025"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.57659"
                           xFract="0.00039129"
                           y3="1.92704"
                           yFract="0.2428903"
                           z3="4.41046"
                           zFract="0.152078"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.45224"
                           xFract="0.00141449"
                           y3="7.88832"
                           yFract="0.99426913"
                           z3="4.36035"
                           zFract="0.15035015"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.98143"
                           xFract="0.32560952"
                           y3="1.64709"
                           yFract="0.2076045"
                           z3="5.18047"
                           zFract="0.17862888"/>
                     <atom elementType="Cu"
                           id="a40"
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                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
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                     <bond atomRefs2="a79 a85" order="S"/>
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                     <bond atomRefs2="a84 a89" order="S"/>
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                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
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                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.69496"
                           xFract="0.0556524"
                           y3="7.6477"
                           yFract="0.96394061"
                           z3="0.07943"
                           zFract="0.00273884"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.40344"
                           xFract="0.97690741"
                           y3="3.05334"
                           yFract="0.38485276"
                           z3="11.05856"
                           zFract="0.38131255"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.91603"
                           xFract="0.99124732"
                           y3="1.08943"
                           yFract="0.13731525"
                           z3="10.95733"
                           zFract="0.37782201"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.86872"
                           xFract="0.33571152"
                           y3="2.63361"
                           yFract="0.33194864"
                           z3="11.81357"
                           zFract="0.40734621"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12708"
                           xFract="0.31233457"
                           y3="0.73238"
                           yFract="0.09231152"
                           z3="11.7403"
                           zFract="0.40481977"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19278"
                           xFract="0.65475113"
                           y3="2.3160"
                           yFract="0.29191606"
                           z3="12.43633"
                           zFract="0.42881972"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.5380"
                           xFract="0.64985124"
                           y3="0.33791"
                           yFract="0.04259126"
                           z3="12.56769"
                           zFract="0.43334918"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.36966"
                           xFract="0.98182386"
                           y3="7.86219"
                           yFract="0.99097562"
                           z3="13.14937"
                           zFract="0.45340621"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.8564"
                           xFract="0.31380584"
                           y3="1.61102"
                           yFract="0.20305812"
                           z3="14.00805"
                           zFract="0.48301453"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.4633"
                           xFract="0.29450435"
                           y3="3.77048"
                           yFract="0.47524338"
                           z3="13.97054"
                           zFract="0.48172114"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.27094"
                           xFract="0.63815993"
                           y3="1.35152"
                           yFract="0.17034991"
                           z3="14.58087"
                           zFract="0.50276606"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.93353"
                           xFract="0.64800527"
                           y3="3.29013"
                           yFract="0.41469853"
                           z3="14.63657"
                           zFract="0.50468666"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.60287"
                           xFract="0.96885084"
                           y3="0.9280"
                           yFract="0.11696809"
                           z3="15.30177"
                           zFract="0.52762357"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.33368"
                           xFract="0.98145019"
                           y3="2.92285"
                           yFract="0.36840538"
                           z3="15.37823"
                           zFract="0.53026"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.8420"
                           xFract="0.27926384"
                           y3="0.7112"
                           yFract="0.08964193"
                           z3="16.20976"
                           zFract="0.55893216"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.64193"
                           xFract="0.30656328"
                           y3="2.64492"
                           yFract="0.33337419"
                           z3="16.20391"
                           zFract="0.55873045"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.63093"
                           xFract="0.99698986"
                           y3="1.90805"
                           yFract="0.24049674"
                           z3="13.15226"
                           zFract="0.45350586"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.84257"
                           xFract="0.06415177"
                           y3="1.62047"
                           yFract="0.20424923"
                           z3="0.04123"
                           zFract="0.00142166"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.83256"
                           xFract="0.38063414"
                           y3="3.36856"
                           yFract="0.42458409"
                           z3="0.6468"
                           zFract="0.02230245"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.25158"
                           xFract="0.38288404"
                           y3="1.40995"
                           yFract="0.17771462"
                           z3="0.44418"
                           zFract="0.01531586"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.18491"
                           xFract="0.70173964"
                           y3="3.06511"
                           yFract="0.38633628"
                           z3="1.29434"
                           zFract="0.04463041"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.50987"
                           xFract="0.69711873"
                           y3="1.05944"
                           yFract="0.13353521"
                           z3="1.34161"
                           zFract="0.04626034"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.33764"
                           xFract="0.00293757"
                           y3="2.83388"
                           yFract="0.35719131"
                           z3="2.20515"
                           zFract="0.07603624"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.67206"
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                     <bond atomRefs2="a95 a96" order="S"/>
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                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
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                  <atomArray>
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                           x3="6.68833"
                           xFract="0.05531258"
                           y3="7.64295"
                           yFract="0.96334191"
                           z3="0.08114"
                           zFract="0.00279781"/>
                     <atom elementType="Cu"
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                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
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                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
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                     <atom elementType="Cu"
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                           xFract="0.9770256"
                           y3="3.05049"
                           yFract="0.38449353"
                           z3="11.06536"
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                     <atom elementType="Cu"
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                           x3="8.90925"
                           xFract="0.99078411"
                           y3="1.08572"
                           yFract="0.13684763"
                           z3="10.95791"
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                     <atom elementType="Cu"
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                           xFract="0.3364702"
                           y3="2.6345"
                           yFract="0.33206082"
                           z3="11.80787"
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                           xFract="0.31313819"
                           y3="0.7237"
                           yFract="0.09121747"
                           z3="11.74313"
                           zFract="0.40491735"/>
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                           yFract="0.29173834"
                           z3="12.43703"
                           zFract="0.42884386"/>
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                           xFract="-0.00000002"
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                           z3="8.87024"
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                           xFract="0.64934118"
                           y3="0.33998"
                           yFract="0.04285217"
                           z3="12.5654"
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                           y3="7.86544"
                           yFract="0.99138526"
                           z3="13.15416"
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                           yFract="0.20262579"
                           z3="14.01025"
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                           xFract="0.29492273"
                           y3="3.77025"
                           yFract="0.47521439"
                           z3="13.96938"
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                           y3="1.34833"
                           yFract="0.16994783"
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                           zFract="0.50309846"/>
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                           xFract="0.64643944"
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                           yFract="0.41557831"
                           z3="14.6344"
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                           x3="8.59952"
                           xFract="0.9678059"
                           y3="0.93426"
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                           y3="2.92533"
                           yFract="0.36871797"
                           z3="15.37991"
                           zFract="0.53031793"/>
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                           xFract="0.28003177"
                           y3="0.70803"
                           yFract="0.08924237"
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                           xFract="0.3065086"
                           y3="2.64218"
                           yFract="0.33302883"
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                           yFract="0.24100847"
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.0000"
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                           yFract="0.29166649"
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                     <atomArray count="96" elementType="Cu"/>
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                           xFract="0.0000"
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                           z3="8.13106"
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                           z3="8.13106"
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                           yFract="0.20448619"
                           z3="0.05568"
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                           yFract="0.17831584"
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                           yFract="0.38677239"
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                           xFract="0.03774355"
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                           yFract="0.95833295"
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                     <atomArray count="96" elementType="Cu"/>
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                           xFract="0.97895862"
                           y3="7.8751"
                           yFract="0.99260283"
                           z3="13.16385"
                           zFract="0.4539055"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84998"
                           xFract="0.31393362"
                           y3="1.60189"
                           yFract="0.20190735"
                           z3="14.01408"
                           zFract="0.48322246"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.47256"
                           xFract="0.29590606"
                           y3="3.76792"
                           yFract="0.47492071"
                           z3="13.96679"
                           zFract="0.48159184"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.26867"
                           xFract="0.63877399"
                           y3="1.34265"
                           yFract="0.16923191"
                           z3="14.61105"
                           zFract="0.5038067"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.91307"
                           xFract="0.64332269"
                           y3="3.31151"
                           yFract="0.41739333"
                           z3="14.63052"
                           zFract="0.50447805"/>
                     <atom elementType="Cu"
                           id="a18"
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                           xFract="0.96579016"
                           y3="0.94749"
                           yFract="0.11942468"
                           z3="15.31853"
                           zFract="0.52820147"/>
                     <atom elementType="Cu"
                           id="a19"
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                           xFract="0.97919953"
                           y3="2.92991"
                           yFract="0.36929524"
                           z3="15.38363"
                           zFract="0.5304462"/>
                     <atom elementType="Cu"
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                           xFract="0.28182799"
                           y3="0.70108"
                           yFract="0.08836637"
                           z3="16.20007"
                           zFract="0.55859804"/>
                     <atom elementType="Cu"
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                           x3="4.6333"
                           xFract="0.30626789"
                           y3="2.63728"
                           yFract="0.33241122"
                           z3="16.20831"
                           zFract="0.55888216"/>
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                           x3="9.60785"
                           xFract="0.99263813"
                           y3="1.92294"
                           yFract="0.24237352"
                           z3="13.18676"
                           zFract="0.45469546"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
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                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
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                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
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                           x3="1.83086"
                           xFract="0.06241018"
                           y3="1.6234"
                           yFract="0.20461854"
                           z3="0.06358"
                           zFract="0.00219232"/>
                     <atom elementType="Cu"
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                           x3="5.83251"
                           xFract="0.38090223"
                           y3="3.36584"
                           yFract="0.42424126"
                           z3="0.66839"
                           zFract="0.0230469"/>
                     <atom elementType="Cu"
                           id="a28"
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                           xFract="0.3844486"
                           y3="1.41681"
                           yFract="0.17857927"
                           z3="0.45923"
                           zFract="0.01583481"/>
                     <atom elementType="Cu"
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                           x3="8.1639"
                           xFract="0.69871542"
                           y3="3.06937"
                           yFract="0.38687323"
                           z3="1.29566"
                           zFract="0.04467593"/>
                     <atom elementType="Cu"
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                           xFract="0.69660193"
                           y3="1.0453"
                           yFract="0.13175296"
                           z3="1.33453"
                           zFract="0.04601621"/>
                     <atom elementType="Cu"
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                           x3="2.34521"
                           xFract="0.00919752"
                           y3="2.78107"
                           yFract="0.35053497"
                           z3="2.1959"
                           zFract="0.07571729"/>
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                           xFract="0.00217178"
                           y3="0.81097"
                           yFract="0.10221726"
                           z3="2.26447"
                           zFract="0.07808167"/>
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                           xFract="0.35231379"
                           y3="2.46988"
                           yFract="0.31131159"
                           z3="2.79515"
                           zFract="0.09638016"/>
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                           x3="3.3105"
                           xFract="0.3645006"
                           y3="0.43968"
                           yFract="0.05541868"
                           z3="2.69197"
                           zFract="0.09282239"/>
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                           xFract="0.66828193"
                           y3="2.15935"
                           yFract="0.27217139"
                           z3="3.62717"
                           zFract="0.12506922"/>
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                           xFract="0.65873294"
                           y3="0.26853"
                           yFract="0.03384638"
                           z3="3.61324"
                           zFract="0.12458889"/>
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                           xFract="0.99908735"
                           y3="1.92404"
                           yFract="0.24251217"
                           z3="4.40127"
                           zFract="0.15176112"/>
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                           xFract="0.99911553"
                           y3="7.87411"
                           yFract="0.99247805"
                           z3="4.32682"
                           zFract="0.149194"/>
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                           xFract="0.33289477"
                           y3="1.62421"
                           yFract="0.20472063"
                           z3="5.14506"
                           zFract="0.1774079"/>
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                           xFract="0.33568186"
                           y3="3.5349"
                           yFract="0.44555012"
                           z3="5.09848"
                           zFract="0.17580177"/>
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                           xFract="0.66340492"
                           y3="1.23086"
                           yFract="0.15514154"
                           z3="5.9229"
                           zFract="0.20422877"/>
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                           xFract="0.66665208"
                           y3="3.26937"
                           yFract="0.41208187"
                           z3="5.91548"
                           zFract="0.20397292"/>
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                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
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                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
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                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
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                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
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                           xFract="0.62879757"
                           y3="0.3796"
                           yFract="0.047846"
                           z3="16.73763"
                           zFract="0.57713376"/>
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                           xFract="0.64216984"
                           y3="2.28894"
                           yFract="0.28850533"
                           z3="16.7366"
                           zFract="0.57709824"/>
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                           x3="3.31997"
                           xFract="0.03885118"
                           y3="3.68082"
                           yFract="0.46394235"
                           z3="0.15536"
                           zFract="0.005357"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
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                           zFract="0.33134479"/>
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
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                           xFract="0.0068227"
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                           yFract="0.86573657"
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                           zFract="0.38114255"/>
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                           xFract="0.00234952"
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                           yFract="0.61679998"
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                           xFract="0.31189348"
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                           yFract="0.83194691"
                           z3="11.81003"
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                           xFract="0.30799721"
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                           yFract="0.5959726"
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                           xFract="0.6526528"
                           y3="6.30028"
                           yFract="0.79410748"
                           z3="12.60713"
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                           x3="4.85843"
                           xFract="-0.00000028"
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                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.63149914"
                           y3="4.45574"
                           yFract="0.56161575"
                           z3="12.54246"
                           zFract="0.43247922"/>
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                           xFract="0.97340306"
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                           yFract="0.50794277"
                           z3="13.37021"
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                           xFract="0.2976143"
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                           yFract="0.71769"
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                           xFract="0.30528003"
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                           yFract="0.95992361"
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                           y3="5.35455"
                           yFract="0.67490464"
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                           zFract="0.51348248"/>
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                           yFract="0.90542505"
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                           xFract="0.95835102"
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                           xFract="0.96048758"
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                           yFract="0.87192151"
                           z3="15.32884"
                           zFract="0.52855697"/>
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                           xFract="0.30767"
                           y3="4.59481"
                           yFract="0.57914457"
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                           xFract="0.28479645"
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                           yFract="0.83890827"
                           z3="16.13421"
                           zFract="0.55632711"/>
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                           xFract="0.96995609"
                           y3="6.01259"
                           yFract="0.75784611"
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                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           x3="10.5266"
                           xFract="0.66666563"
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                           yFract="0.79166728"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           xFract="0.04935649"
                           y3="5.64016"
                           yFract="0.71090384"
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                           xFract="0.39010088"
                           y3="7.24634"
                           yFract="0.91335191"
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                           xFract="0.39045455"
                           y3="5.22787"
                           yFract="0.65893748"
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                           zFract="0.02336274"/>
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                           xFract="0.70011992"
                           y3="7.04506"
                           yFract="0.88798193"
                           z3="1.28924"
                           zFract="0.04445456"/>
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                           xFract="0.68475033"
                           y3="5.0999"
                           yFract="0.64280774"
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                           zFract="0.04909573"/>
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                           xFract="0.99702711"
                           y3="6.85467"
                           yFract="0.86398457"
                           z3="2.2838"
                           zFract="0.07874819"/>
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                           xFract="0.01216582"
                           y3="4.80346"
                           yFract="0.60544349"
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                           zFract="0.07736998"/>
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                           xFract="0.35191167"
                           y3="6.50563"
                           yFract="0.81999045"
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                           xFract="0.33172406"
                           y3="4.52394"
                           yFract="0.57021189"
                           z3="2.90167"
                           zFract="0.1000531"/>
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                           xFract="0.67462937"
                           y3="6.15632"
                           yFract="0.7759623"
                           z3="3.53863"
                           zFract="0.12201625"/>
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                           xFract="0.66901089"
                           y3="4.1984"
                           yFract="0.52917979"
                           z3="3.65449"
                           zFract="0.12601124"/>
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                           x3="12.93653"
                           xFract="0.99807349"
                           y3="5.94582"
                           yFract="0.7494302"
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                           xFract="0.00286119"
                           y3="3.93414"
                           yFract="0.49587161"
                           z3="4.52836"
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                           xFract="0.32863615"
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                           yFract="0.69678574"
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                           xFract="0.32694098"
                           y3="7.61843"
                           yFract="0.96025133"
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                           yFract="0.65424111"
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                           xFract="0.66519837"
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                           yFract="0.91493249"
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                           xFract="-0.00000078"
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                           xFract="0.00000022"
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                           yFract="0.87499948"
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                           zFract="0.22939247"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
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                           xFract="0.33333354"
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                           yFract="0.83333338"
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                           xFract="0.70261868"
                           y3="4.08666"
                           yFract="0.51509572"
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                           xFract="0.59442953"
                           y3="6.36286"
                           yFract="0.80199526"
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                           zFract="0.58666023"/>
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                  <bondArray>
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                           xFract="0.98962718"
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                           xFract="0.33784811"
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                           xFract="0.64752611"
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                           yFract="0.04359582"
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                           xFract="0.97789699"
                           y3="7.88155"
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                           xFract="0.31395425"
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                           yFract="0.20162375"
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                           xFract="0.63890606"
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                           yFract="0.16891554"
                           z3="14.62181"
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                           xFract="0.64177636"
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                           yFract="0.41831975"
                           z3="14.62895"
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                           xFract="0.97850861"
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                           z3="16.19687"
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                           xFract="0.30607434"
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                           z3="16.20916"
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                           xFract="0.99088641"
                           y3="1.92951"
                           yFract="0.24320162"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           z3="8.13106"
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                           xFract="0.06175094"
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                           xFract="0.38487931"
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                           yFract="0.34830275"
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                           xFract="0.35183097"
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                           yFract="0.31175148"
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                           xFract="0.99876919"
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                     <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">50.77</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.65862"
                           xFract="0.05388203"
                           y3="7.62075"
                           yFract="0.96054375"
                           z3="0.09193"
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                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="10.40603"
                           xFract="0.97877306"
                           y3="3.03801"
                           yFract="0.38292051"
                           z3="11.09603"
                           zFract="0.38260456"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.87728"
                           xFract="0.98933763"
                           y3="1.06091"
                           yFract="0.1337205"
                           z3="10.96669"
                           zFract="0.37814476"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.89252"
                           xFract="0.33800439"
                           y3="2.64002"
                           yFract="0.33275658"
                           z3="11.78665"
                           zFract="0.40641797"/>
                     <atom elementType="Cu"
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                           x3="3.12924"
                           xFract="0.31738089"
                           y3="0.68498"
                           yFract="0.08633707"
                           z3="11.75598"
                           zFract="0.40536043"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19948"
                           xFract="0.6559103"
                           y3="2.31271"
                           yFract="0.29150138"
                           z3="12.44706"
                           zFract="0.42918971"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           x3="5.52165"
                           xFract="0.6468328"
                           y3="0.34782"
                           yFract="0.04384035"
                           z3="12.55021"
                           zFract="0.43274644"/>
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                           x3="14.35082"
                           xFract="0.97678675"
                           y3="7.88907"
                           yFract="0.99436366"
                           z3="13.17393"
                           zFract="0.45425307"/>
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                           x3="3.84684"
                           xFract="0.31395926"
                           y3="1.59779"
                           yFract="0.20139057"
                           z3="14.01697"
                           zFract="0.48332211"/>
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                           id="a15"
                           x3="5.47775"
                           xFract="0.29704614"
                           y3="3.76297"
                           yFract="0.47429679"
                           z3="13.96375"
                           zFract="0.48148702"/>
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                           id="a16"
                           x3="6.26654"
                           xFract="0.63899798"
                           y3="1.33782"
                           yFract="0.16862312"
                           z3="14.6328"
                           zFract="0.50455667"/>
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                           x3="7.90019"
                           xFract="0.64024575"
                           y3="3.32625"
                           yFract="0.41925121"
                           z3="14.62772"
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                           x3="8.59019"
                           xFract="0.96390291"
                           y3="0.96154"
                           yFract="0.12119558"
                           z3="15.33209"
                           zFract="0.52866904"/>
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                           x3="10.31368"
                           xFract="0.97785898"
                           y3="2.93397"
                           yFract="0.36980698"
                           z3="15.38778"
                           zFract="0.5305893"/>
                     <atom elementType="Cu"
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                           x3="2.86535"
                           xFract="0.28394234"
                           y3="0.6934"
                           yFract="0.08739836"
                           z3="16.19366"
                           zFract="0.55837701"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.6265"
                           xFract="0.30582741"
                           y3="2.63332"
                           yFract="0.33191209"
                           z3="16.20969"
                           zFract="0.55892975"/>
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                           id="a22"
                           x3="9.58976"
                           xFract="0.98901357"
                           y3="1.93673"
                           yFract="0.24411165"
                           z3="13.2107"
                           zFract="0.45552094"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           id="a24"
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                           xFract="0.6666669"
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                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a25"
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                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a26"
                           x3="1.82168"
                           xFract="0.06105364"
                           y3="1.62561"
                           yFract="0.20489709"
                           z3="0.08049"
                           zFract="0.00277539"/>
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                           id="a27"
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                           xFract="0.38062333"
                           y3="3.36465"
                           yFract="0.42409127"
                           z3="0.6826"
                           zFract="0.02353687"/>
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                           id="a28"
                           x3="4.27915"
                           xFract="0.38525226"
                           y3="1.42023"
                           yFract="0.17901034"
                           z3="0.47112"
                           zFract="0.01624479"/>
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                           x3="8.15038"
                           xFract="0.69705583"
                           y3="3.06927"
                           yFract="0.38686062"
                           z3="1.29837"
                           zFract="0.04476937"/>
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                           x3="6.48481"
                           xFract="0.69612631"
                           y3="1.03859"
                           yFract="0.13090721"
                           z3="1.32885"
                           zFract="0.04582036"/>
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                           id="a31"
                           x3="2.35261"
                           xFract="0.01366883"
                           y3="2.74579"
                           yFract="0.34608817"
                           z3="2.19201"
                           zFract="0.07558316"/>
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                           id="a32"
                           x3="0.69084"
                           xFract="0.00364948"
                           y3="0.80991"
                           yFract="0.10208365"
                           z3="2.2540"
                           zFract="0.07772065"/>
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                           id="a33"
                           x3="4.86675"
                           xFract="0.35124884"
                           y3="2.47711"
                           yFract="0.31222288"
                           z3="2.78971"
                           zFract="0.09619258"/>
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                           xFract="0.36301934"
                           y3="0.45813"
                           yFract="0.05774417"
                           z3="2.69713"
                           zFract="0.09300031"/>
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                           id="a35"
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                           xFract="0.66749827"
                           y3="2.18406"
                           yFract="0.27528592"
                           z3="3.62832"
                           zFract="0.12510887"/>
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                           xFract="0.66203059"
                           y3="0.25808"
                           yFract="0.03252923"
                           z3="3.60962"
                           zFract="0.12446407"/>
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                           id="a37"
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                           xFract="0.99847079"
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                           yFract="0.24239369"
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                           zFract="0.15159078"/>
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                           id="a38"
                           x3="14.50479"
                           xFract="0.99820845"
                           y3="7.8652"
                           yFract="0.99135501"
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                           zFract="0.14890194"/>
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                           id="a39"
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                           xFract="0.33653945"
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                           yFract="0.20306695"
                           z3="5.12516"
                           zFract="0.17672173"/>
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                           id="a40"
                           x3="5.61846"
                           xFract="0.33714339"
                           y3="3.53765"
                           yFract="0.44589674"
                           z3="5.10341"
                           zFract="0.17597176"/>
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                           id="a41"
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                           xFract="0.66323327"
                           y3="1.2471"
                           yFract="0.15718848"
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                           zFract="0.20366396"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.07027"
                           xFract="0.66634321"
                           y3="3.27574"
                           yFract="0.41288476"
                           z3="5.91318"
                           zFract="0.20389361"/>
                     <atom elementType="Cu"
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                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.39039"
                           xFract="0.6270541"
                           y3="0.38321"
                           yFract="0.04830102"
                           z3="16.75418"
                           zFract="0.57770442"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.05016"
                           xFract="0.64060977"
                           y3="2.28157"
                           yFract="0.28757639"
                           z3="16.75541"
                           zFract="0.57774683"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.32161"
                           xFract="0.04108049"
                           y3="3.66072"
                           yFract="0.46140888"
                           z3="0.14428"
                           zFract="0.00497495"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.67006"
                           xFract="0.00771757"
                           y3="6.86784"
                           yFract="0.86564456"
                           z3="11.06225"
                           zFract="0.38143978"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="3.9983"
                           xFract="0.0022786"
                           y3="4.8743"
                           yFract="0.61437239"
                           z3="11.01086"
                           zFract="0.37966779"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="7.91351"
                           xFract="0.3115214"
                           y3="6.6026"
                           yFract="0.83221286"
                           z3="11.81806"
                           zFract="0.40750103"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.35125"
                           xFract="0.30866477"
                           y3="4.71756"
                           yFract="0.59461638"
                           z3="11.73993"
                           zFract="0.40480701"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.42156"
                           xFract="0.65116563"
                           y3="6.30599"
                           yFract="0.79482718"
                           z3="12.59702"
                           zFract="0.43436051"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.7364"
                           xFract="0.63157538"
                           y3="4.43638"
                           yFract="0.55917555"
                           z3="12.54308"
                           zFract="0.43250059"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.16708"
                           xFract="0.97307914"
                           y3="4.02657"
                           yFract="0.50752178"
                           z3="13.35659"
                           zFract="0.4605514"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.05327"
                           xFract="0.2965087"
                           y3="5.69791"
                           yFract="0.71818283"
                           z3="13.96185"
                           zFract="0.4814215"/>
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                           id="a63"
                           x3="8.68375"
                           xFract="0.30676176"
                           y3="7.59315"
                           yFract="0.95706495"
                           z3="13.93245"
                           zFract="0.48040775"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.35875"
                           xFract="0.61508691"
                           y3="5.36212"
                           yFract="0.67585878"
                           z3="14.88357"
                           zFract="0.51320352"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.05607"
                           xFract="0.64127304"
                           y3="7.18121"
                           yFract="0.90514272"
                           z3="14.75667"
                           zFract="0.50882786"/>
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                           id="a66"
                           x3="11.85211"
                           xFract="0.9599532"
                           y3="4.99573"
                           yFract="0.62967781"
                           z3="15.81521"
                           zFract="0.5453276"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="13.42297"
                           xFract="0.96102837"
                           y3="6.90897"
                           yFract="0.87082871"
                           z3="15.35165"
                           zFract="0.52934349"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.24407"
                           xFract="0.30701833"
                           y3="4.60262"
                           yFract="0.58012897"
                           z3="16.09201"
                           zFract="0.554872"/>
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                           id="a69"
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                           xFract="0.28395967"
                           y3="6.66201"
                           yFract="0.83970108"
                           z3="16.13442"
                           zFract="0.55633435"/>
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                           id="a70"
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                           xFract="0.97007808"
                           y3="6.0280"
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                           z3="13.1801"
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                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           id="a72"
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="8.13106"
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                           id="a73"
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a74"
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                           xFract="0.05111582"
                           y3="5.63616"
                           yFract="0.71039966"
                           z3="0.04152"
                           zFract="0.00143166"/>
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                           id="a75"
                           x3="9.06909"
                           xFract="0.38808112"
                           y3="7.25863"
                           yFract="0.91490098"
                           z3="0.41599"
                           zFract="0.01434384"/>
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                           id="a76"
                           x3="7.42315"
                           xFract="0.38737865"
                           y3="5.24974"
                           yFract="0.66169405"
                           z3="0.66807"
                           zFract="0.02303586"/>
                     <atom elementType="Cu"
                           id="a77"
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                           xFract="0.69983755"
                           y3="7.03745"
                           yFract="0.88702275"
                           z3="1.29297"
                           zFract="0.04458317"/>
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                           id="a78"
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                           xFract="0.686385"
                           y3="5.09356"
                           yFract="0.64200862"
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                           zFract="0.04926158"/>
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                           id="a79"
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                           xFract="0.99848969"
                           y3="6.85485"
                           yFract="0.86400726"
                           z3="2.2803"
                           zFract="0.07862751"/>
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                           id="a80"
                           x3="4.02047"
                           xFract="0.01324664"
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                           yFract="0.60408474"
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                           xFract="0.35103553"
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                           xFract="0.33115563"
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                           yFract="0.57006568"
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                           zFract="0.09957829"/>
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                           xFract="0.67837918"
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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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;;s8s9s12;s8;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16s20;s6s7s10s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26;s26s31;s27s28s30s31;s28s31s32s33;s29s30s33;s30s33s34s35;s35;;s33s36;s33s35s39;s24s25s35s36s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s6s50s51s52;s51;s2s8s54;s50s51s53s54;s2s4s8s10s15s51s54s55s56;s52s53s56;s2s51s54s55;s4s6s10s17s53s56s57s58;s6s19s22s58s60;s15s17s56s57s60;s56s58s62;s17s19s60s62s63;s58s63s64;s19s64s65;s13s65s66;s15s17s21s48s62;s62s63s64s68;s13s58s61s65s67;s2s3s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s75s76s77;s38s77;s31s33s49s74;s76s78;s27s33s35s40s76s80s81;s77s78s81;s35s37s42s78s81s82s83;s38s79s83;s39s40s44s80;s40s42s81s82s84;s81s83s87;s42s72s73s84s87s88;s72s85s88s89;s40s44s46s59s71s86;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.65048"
                           xFract="0.05349992"
                           y3="7.61457"
                           yFract="0.9597648"
                           z3="0.09546"
                           zFract="0.00329158"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.40911"
                           xFract="0.97952551"
                           y3="3.03432"
                           yFract="0.38245541"
                           z3="11.10444"
                           zFract="0.38289454"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.86851"
                           xFract="0.9891046"
                           y3="1.05248"
                           yFract="0.13265795"
                           z3="10.97063"
                           zFract="0.37828061"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.89396"
                           xFract="0.3380098"
                           y3="2.64173"
                           yFract="0.33297211"
                           z3="11.78192"
                           zFract="0.40625487"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13079"
                           xFract="0.31860888"
                           y3="0.6747"
                           yFract="0.08504135"
                           z3="11.75965"
                           zFract="0.40548698"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20177"
                           xFract="0.65615479"
                           y3="2.31309"
                           yFract="0.29154927"
                           z3="12.45136"
                           zFract="0.42933798"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.51734"
                           xFract="0.6461039"
                           y3="0.34977"
                           yFract="0.04408613"
                           z3="12.5452"
                           zFract="0.43257369"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.34847"
                           xFract="0.97563238"
                           y3="7.89764"
                           yFract="0.99544385"
                           z3="13.17919"
                           zFract="0.45443444"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84555"
                           xFract="0.31394414"
                           y3="1.59636"
                           yFract="0.20121033"
                           z3="14.01801"
                           zFract="0.48335797"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.47988"
                           xFract="0.29766009"
                           y3="3.75949"
                           yFract="0.47385816"
                           z3="13.96207"
                           zFract="0.48142909"/>
                     <atom elementType="Cu"
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                           xFract="0.63904929"
                           y3="1.33567"
                           yFract="0.16835213"
                           z3="14.64395"
                           zFract="0.50494114"/>
                     <atom elementType="Cu"
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                           x3="7.89397"
                           xFract="0.63873344"
                           y3="3.33363"
                           yFract="0.42018141"
                           z3="14.6269"
                           zFract="0.50435323"/>
                     <atom elementType="Cu"
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                           x3="8.58897"
                           xFract="0.96301918"
                           y3="0.96881"
                           yFract="0.12211192"
                           z3="15.33963"
                           zFract="0.52892903"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.31028"
                           xFract="0.97725557"
                           y3="2.93579"
                           yFract="0.37003638"
                           z3="15.3900"
                           zFract="0.53066584"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.87144"
                           xFract="0.28510382"
                           y3="0.68934"
                           yFract="0.08688662"
                           z3="16.19043"
                           zFract="0.55826564"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.62278"
                           xFract="0.30552632"
                           y3="2.63175"
                           yFract="0.3317142"
                           z3="16.2099"
                           zFract="0.55893699"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.58014"
                           xFract="0.98704406"
                           y3="1.94448"
                           yFract="0.24508849"
                           z3="13.22275"
                           zFract="0.45593644"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.81666"
                           xFract="0.06032176"
                           y3="1.62672"
                           yFract="0.205037"
                           z3="0.08937"
                           zFract="0.00308159"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.82674"
                           xFract="0.38034192"
                           y3="3.36433"
                           yFract="0.42405093"
                           z3="0.68951"
                           zFract="0.02377514"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.28272"
                           xFract="0.38556509"
                           y3="1.4215"
                           yFract="0.17917041"
                           z3="0.47753"
                           zFract="0.01646581"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.14388"
                           xFract="0.69633276"
                           y3="3.06848"
                           yFract="0.38676105"
                           z3="1.3003"
                           zFract="0.04483592"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.48069"
                           xFract="0.69587463"
                           y3="1.03604"
                           yFract="0.1305858"
                           z3="1.32582"
                           zFract="0.04571588"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.35693"
                           xFract="0.01594779"
                           y3="2.72848"
                           yFract="0.34390636"
                           z3="2.19072"
                           zFract="0.07553868"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.69799"
                           xFract="0.00451534"
                           y3="0.81008"
                           yFract="0.10210508"
                           z3="2.24751"
                           zFract="0.07749687"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.86454"
                           xFract="0.35058165"
                           y3="2.48102"
                           yFract="0.31271571"
                           z3="2.7874"
                           zFract="0.09611293"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.31409"
                           xFract="0.36208428"
                           y3="0.46804"
                           yFract="0.05899326"
                           z3="2.69996"
                           zFract="0.09309789"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.19581"
                           xFract="0.66709438"
                           y3="2.1973"
                           yFract="0.27695473"
                           z3="3.62905"
                           zFract="0.12513404"/>
                     <atom elementType="Cu"
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                           x3="5.58088"
                           xFract="0.66378326"
                           y3="0.25226"
                           yFract="0.03179566"
                           z3="3.60855"
                           zFract="0.12442718"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.6526"
                           xFract="0.99820393"
                           y3="1.92255"
                           yFract="0.24232436"
                           z3="4.39392"
                           zFract="0.15150768"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.49781"
                           xFract="0.9978244"
                           y3="7.86046"
                           yFract="0.99075756"
                           z3="4.31626"
                           zFract="0.14882987"/>
                     <atom elementType="Cu"
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                           xFract="0.33833365"
                           y3="1.60416"
                           yFract="0.20219347"
                           z3="5.11478"
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                     <atom elementType="Cu"
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                           xFract="0.3378863"
                           y3="3.53937"
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                           xFract="0.66619163"
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                           yFract="0.41321626"
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                           zFract="0.20383947"/>
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                           xFract="0.0000005"
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                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           xFract="0.00000048"
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                           yFract="0.37499996"
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                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
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                     <atom elementType="Cu"
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                           xFract="0.33333257"
                           y3="2.6446"
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                     <atom elementType="Cu"
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                           xFract="0.6261744"
                           y3="0.3845"
                           yFract="0.04846361"
                           z3="16.76273"
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                     <atom elementType="Cu"
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                           xFract="0.63979449"
                           y3="2.2784"
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                     <atom elementType="Cu"
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                           xFract="0.04219286"
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                           yFract="0.4601913"
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                           zFract="0.00477979"/>
                     <atom elementType="Cu"
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                           xFract="0.33333404"
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                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           xFract="0.66666613"
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                           yFract="0.91666685"
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                     <atom elementType="Cu"
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
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                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           xFract="0.00778511"
                           y3="6.86924"
                           yFract="0.86582102"
                           z3="11.0653"
                           zFract="0.38154495"/>
                     <atom elementType="Cu"
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                           x3="3.98962"
                           xFract="0.00211214"
                           y3="4.86532"
                           yFract="0.61324052"
                           z3="11.00825"
                           zFract="0.3795778"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="7.91479"
                           xFract="0.31146067"
                           y3="6.60477"
                           yFract="0.83248637"
                           z3="11.82123"
                           zFract="0.40761033"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.35006"
                           xFract="0.30926197"
                           y3="4.71018"
                           yFract="0.59368618"
                           z3="11.7493"
                           zFract="0.4051301"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.41698"
                           xFract="0.65032473"
                           y3="6.30872"
                           yFract="0.79517128"
                           z3="12.59089"
                           zFract="0.43414914"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.72937"
                           xFract="0.63181537"
                           y3="4.42539"
                           yFract="0.55779033"
                           z3="12.54372"
                           zFract="0.43252266"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.16437"
                           xFract="0.9729179"
                           y3="4.02485"
                           yFract="0.50730499"
                           z3="13.34925"
                           zFract="0.46029831"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.05034"
                           xFract="0.29601577"
                           y3="5.69921"
                           yFract="0.71834669"
                           z3="13.9690"
                           zFract="0.48166804"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.68065"
                           xFract="0.30750323"
                           y3="7.5820"
                           yFract="0.95565957"
                           z3="13.93315"
                           zFract="0.48043189"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.3627"
                           xFract="0.61529541"
                           y3="5.36489"
                           yFract="0.67620792"
                           z3="14.87844"
                           zFract="0.51302664"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.06122"
                           xFract="0.6419766"
                           y3="7.18054"
                           yFract="0.90505827"
                           z3="14.75213"
                           zFract="0.50867131"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="11.85672"
                           xFract="0.96075242"
                           y3="4.99345"
                           yFract="0.62939044"
                           z3="15.81628"
                           zFract="0.54536449"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="13.42242"
                           xFract="0.96139807"
                           y3="6.90463"
                           yFract="0.87028169"
                           z3="15.36432"
                           zFract="0.52978037"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.24508"
                           xFract="0.30672359"
                           y3="4.60678"
                           yFract="0.58065331"
                           z3="16.08978"
                           zFract="0.55479511"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.73761"
                           xFract="0.2834851"
                           y3="6.66521"
                           yFract="0.84010442"
                           z3="16.13522"
                           zFract="0.55636193"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="12.78324"
                           xFract="0.97019564"
                           y3="6.03455"
                           yFract="0.76061402"
                           z3="13.19298"
                           zFract="0.45490993"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;;s8s9s12;s8;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16s20;s6s7s10s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26;s26s31;s27s28s30s31;s28s31s32s33;s29s30s33;s30s33s34s35;s35;;s33s36;s33s35s39;s24s25s35s36s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s6s50s51s52;s51;s2s8s54;s50s51s53s54;s2s4s8s10s15s51s54s55s56;s52s53s56;s2s51s54s55;s4s6s10s17s53s56s57s58;s6s19s22s58s60;s15s17s56s57s60;s56s58s62;s17s19s58s60s62s63;s58s63s64;s19s65;s13s65s66;s15s17s21s48s62;s62s63s64s68;s13s58s61s65s67;s2s3s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s75s76s77;s38s77;s31s33s49s74;s76s78;s27s33s35s40s76s80s81;s77s78s81;s35s37s42s78s81s82s83;s38s79s83;s39s40s44s80;s40s42s81s82s84;s81s83s87;s42s72s73s84s87s88;s72s85s88s89;s40s44s46s59s71s86;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.6421"
                           xFract="0.05310431"
                           y3="7.60823"
                           yFract="0.95896569"
                           z3="0.09925"
                           zFract="0.00342226"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.41287"
                           xFract="0.98039723"
                           y3="3.03028"
                           yFract="0.3819462"
                           z3="11.11305"
                           zFract="0.38319143"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.85962"
                           xFract="0.98893136"
                           y3="1.04331"
                           yFract="0.13150214"
                           z3="10.9753"
                           zFract="0.37844164"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.89423"
                           xFract="0.33786567"
                           y3="2.64349"
                           yFract="0.33319395"
                           z3="11.7775"
                           zFract="0.40610247"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13252"
                           xFract="0.31986415"
                           y3="0.66437"
                           yFract="0.08373932"
                           z3="11.7635"
                           zFract="0.40561973"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20424"
                           xFract="0.65639227"
                           y3="2.31376"
                           yFract="0.29163372"
                           z3="12.45634"
                           zFract="0.42950969"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.51281"
                           xFract="0.64534481"
                           y3="0.35175"
                           yFract="0.0443357"
                           z3="12.53984"
                           zFract="0.43238887"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.34661"
                           xFract="0.9744387"
                           y3="7.9072"
                           yFract="0.99664882"
                           z3="13.1846"
                           zFract="0.45462098"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.8444"
                           xFract="0.31390396"
                           y3="1.59535"
                           yFract="0.20108303"
                           z3="14.01874"
                           zFract="0.48338314"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.48162"
                           xFract="0.29829546"
                           y3="3.75532"
                           yFract="0.47333256"
                           z3="13.96029"
                           zFract="0.48136771"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.26364"
                           xFract="0.63905729"
                           y3="1.33368"
                           yFract="0.1681013"
                           z3="14.65517"
                           zFract="0.50532802"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.88792"
                           xFract="0.63725019"
                           y3="3.34093"
                           yFract="0.42110152"
                           z3="14.62657"
                           zFract="0.50434185"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.58824"
                           xFract="0.96218386"
                           y3="0.9762"
                           yFract="0.12304338"
                           z3="15.34771"
                           zFract="0.52920763"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.30718"
                           xFract="0.97670333"
                           y3="2.93747"
                           yFract="0.37024813"
                           z3="15.39232"
                           zFract="0.53074584"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.87792"
                           xFract="0.28632557"
                           y3="0.68516"
                           yFract="0.08635976"
                           z3="16.18715"
                           zFract="0.55815254"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.61885"
                           xFract="0.30516803"
                           y3="2.63049"
                           yFract="0.33155539"
                           z3="16.20979"
                           zFract="0.5589332"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.57024"
                           xFract="0.98499561"
                           y3="1.95267"
                           yFract="0.24612078"
                           z3="13.23474"
                           zFract="0.45634987"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.81134"
                           xFract="0.05955485"
                           y3="1.62781"
                           yFract="0.20517439"
                           z3="0.09842"
                           zFract="0.00339364"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.82359"
                           xFract="0.37996298"
                           y3="3.36423"
                           yFract="0.42403833"
                           z3="0.69619"
                           zFract="0.02400547"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.28549"
                           xFract="0.3858134"
                           y3="1.42243"
                           yFract="0.17928763"
                           z3="0.48422"
                           zFract="0.01669649"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.13761"
                           xFract="0.69567743"
                           y3="3.0673"
                           yFract="0.38661232"
                           z3="1.30263"
                           zFract="0.04491626"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.47703"
                           xFract="0.69562733"
                           y3="1.03401"
                           yFract="0.13032993"
                           z3="1.32274"
                           zFract="0.04560968"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.36163"
                           xFract="0.01822829"
                           y3="2.71162"
                           yFract="0.34178127"
                           z3="2.18984"
                           zFract="0.07550834"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.70608"
                           xFract="0.00545292"
                           y3="0.81069"
                           yFract="0.10218196"
                           z3="2.2403"
                           zFract="0.07724826"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.86187"
                           xFract="0.34984555"
                           y3="2.48505"
                           yFract="0.31322366"
                           z3="2.78545"
                           zFract="0.09604569"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.3140"
                           xFract="0.36104869"
                           y3="0.4782"
                           yFract="0.06027386"
                           z3="2.70301"
                           zFract="0.09320306"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.20371"
                           xFract="0.66668857"
                           y3="2.2110"
                           yFract="0.27868152"
                           z3="3.62982"
                           zFract="0.12516059"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.59051"
                           xFract="0.66558762"
                           y3="0.24616"
                           yFract="0.0310268"
                           z3="3.60791"
                           zFract="0.12440511"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.65018"
                           xFract="0.99797464"
                           y3="1.92186"
                           yFract="0.24223739"
                           z3="4.39159"
                           zFract="0.15142734"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.49115"
                           xFract="0.99748894"
                           y3="7.85563"
                           yFract="0.99014877"
                           z3="4.31557"
                           zFract="0.14880608"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.05786"
                           xFract="0.34009615"
                           y3="1.59703"
                           yFract="0.20129478"
                           z3="5.10418"
                           zFract="0.17599831"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.63343"
                           xFract="0.33862308"
                           y3="3.54131"
                           yFract="0.44635806"
                           z3="5.10905"
                           zFract="0.17616623"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.40332"
                           xFract="0.66327799"
                           y3="1.26455"
                           yFract="0.15938793"
                           z3="5.88912"
                           zFract="0.20306399"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.07185"
                           xFract="0.66604525"
                           y3="3.28063"
                           yFract="0.41350112"
                           z3="5.90978"
                           zFract="0.20377637"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.37795"
                           xFract="0.62529597"
                           y3="0.38541"
                           yFract="0.04857831"
                           z3="16.77145"
                           zFract="0.57829991"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.03189"
                           xFract="0.63895346"
                           y3="2.27562"
                           yFract="0.28682644"
                           z3="16.7747"
                           zFract="0.57841198"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.32403"
                           xFract="0.0432952"
                           y3="3.64172"
                           yFract="0.45901406"
                           z3="0.13292"
                           zFract="0.00458324"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.67231"
                           xFract="0.0076052"
                           y3="6.87171"
                           yFract="0.86613234"
                           z3="11.06754"
                           zFract="0.38162219"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="3.98073"
                           xFract="0.00186026"
                           y3="4.85693"
                           yFract="0.61218302"
                           z3="11.00633"
                           zFract="0.37951159"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="7.91731"
                           xFract="0.31148954"
                           y3="6.60757"
                           yFract="0.83283929"
                           z3="11.82385"
                           zFract="0.40770067"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.34916"
                           xFract="0.31001195"
                           y3="4.70164"
                           yFract="0.59260977"
                           z3="11.75919"
                           zFract="0.40547112"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.41192"
                           xFract="0.6494417"
                           y3="6.31128"
                           yFract="0.79549395"
                           z3="12.5841"
                           zFract="0.43391501"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.72276"
                           xFract="0.63217882"
                           y3="4.41369"
                           yFract="0.55631563"
                           z3="12.54456"
                           zFract="0.43255163"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.16169"
                           xFract="0.97275936"
                           y3="4.02314"
                           yFract="0.50708946"
                           z3="13.34161"
                           zFract="0.46003488"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.04739"
                           xFract="0.29556171"
                           y3="5.7001"
                           yFract="0.71845887"
                           z3="13.97625"
                           zFract="0.48191803"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.67766"
                           xFract="0.308225"
                           y3="7.57118"
                           yFract="0.95429578"
                           z3="13.93409"
                           zFract="0.4804643"/>
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                     <bond atomRefs2="a64 a65" order="S"/>
                     <bond atomRefs2="a64 a69" order="S"/>
                     <bond atomRefs2="a64 a96" order="S"/>
                     <bond atomRefs2="a64 a95" order="S"/>
                     <bond atomRefs2="a65 a96" order="S"/>
                     <bond atomRefs2="a65 a70" order="S"/>
                     <bond atomRefs2="a65 a66" order="S"/>
                     <bond atomRefs2="a65 a67" order="S"/>
                     <bond atomRefs2="a66 a96" order="S"/>
                     <bond atomRefs2="a66 a67" order="S"/>
                     <bond atomRefs2="a67 a70" order="S"/>
                     <bond atomRefs2="a68 a69" order="S"/>
                     <bond atomRefs2="a69 a96" order="S"/>
                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a74 a79" order="S"/>
                     <bond atomRefs2="a74 a80" order="S"/>
                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;;s8s9s12;s8;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16s20;s6s7s10s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26;s26s31;s27s28s30s31;s28s31s32s33;s29s30s33;s30s33s34s35;s35;;s33s36;s33s35s39;s24s25s35s36s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s6s50s51s52;s51;s2s8s54;s50s51s53s54;s2s4s8s10s15s51s54s55s56;s52s53s56;s2s51s54s55;s4s6s10s17s53s56s57s58;s6s19s22s58s60;s15s17s56s57s60;s56s58s62;s17s19s58s60s62s63;s58s63s64;s19s65;s13s65s66;s15s17s21s48s62;s62s63s64s68;s13s58s61s65s67;s2s3s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s75s76s77;s1s74;s31s33s49s74s79;s76s78s79;s27s33s35s40s76s79s80s81;s77s78s81;s35s37s42s78s81s82s83;s38s83;s39s40s44s80;s40s42s81s82s84;s81s83s87;s42s72s73s84s87s88;s72s85s88s89;s40s44s46s59s71s86;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.63352"
                           xFract="0.05269308"
                           y3="7.6018"
                           yFract="0.95815523"
                           z3="0.10322"
                           zFract="0.00355915"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.41722"
                           xFract="0.98138517"
                           y3="3.02581"
                           yFract="0.38138279"
                           z3="11.1218"
                           zFract="0.38349314"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.85074"
                           xFract="0.98882188"
                           y3="1.03352"
                           yFract="0.13026817"
                           z3="10.98069"
                           zFract="0.37862749"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.89332"
                           xFract="0.33757582"
                           y3="2.64525"
                           yFract="0.33341579"
                           z3="11.77341"
                           zFract="0.40596144"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13436"
                           xFract="0.32112797"
                           y3="0.65409"
                           yFract="0.0824436"
                           z3="11.76754"
                           zFract="0.40575903"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20681"
                           xFract="0.65661689"
                           y3="2.31468"
                           yFract="0.29174968"
                           z3="12.46195"
                           zFract="0.42970313"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.50814"
                           xFract="0.6445654"
                           y3="0.35376"
                           yFract="0.04458904"
                           z3="12.53422"
                           zFract="0.43219509"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.34526"
                           xFract="0.97321624"
                           y3="7.91767"
                           yFract="0.99796849"
                           z3="13.1902"
                           zFract="0.45481408"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84339"
                           xFract="0.31383872"
                           y3="1.59476"
                           yFract="0.20100866"
                           z3="14.01915"
                           zFract="0.48339728"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.4829"
                           xFract="0.29894359"
                           y3="3.75046"
                           yFract="0.47271999"
                           z3="13.95843"
                           zFract="0.48130358"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.26185"
                           xFract="0.63902177"
                           y3="1.33184"
                           yFract="0.16786938"
                           z3="14.66639"
                           zFract="0.50571489"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.88203"
                           xFract="0.63579881"
                           y3="3.34811"
                           yFract="0.42200651"
                           z3="14.62681"
                           zFract="0.50435013"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.58799"
                           xFract="0.96139773"
                           y3="0.98369"
                           yFract="0.12398744"
                           z3="15.35632"
                           zFract="0.52950452"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.30443"
                           xFract="0.97620641"
                           y3="2.93903"
                           yFract="0.37044476"
                           z3="15.39475"
                           zFract="0.53082963"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.88475"
                           xFract="0.28759961"
                           y3="0.68089"
                           yFract="0.08582156"
                           z3="16.18383"
                           zFract="0.55803806"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.61471"
                           xFract="0.30475053"
                           y3="2.62956"
                           yFract="0.33143817"
                           z3="16.20937"
                           zFract="0.55891871"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.56018"
                           xFract="0.98289614"
                           y3="1.96117"
                           yFract="0.24719215"
                           z3="13.24659"
                           zFract="0.45675847"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.80571"
                           xFract="0.05875268"
                           y3="1.62887"
                           yFract="0.20530799"
                           z3="0.10753"
                           zFract="0.00370776"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.81987"
                           xFract="0.37948744"
                           y3="3.36439"
                           yFract="0.42405849"
                           z3="0.70259"
                           zFract="0.02422615"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.28739"
                           xFract="0.38599056"
                           y3="1.4230"
                           yFract="0.17935948"
                           z3="0.49114"
                           zFract="0.0169351"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.1316"
                           xFract="0.69508646"
                           y3="3.0658"
                           yFract="0.38642325"
                           z3="1.30534"
                           zFract="0.0450097"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.47389"
                           xFract="0.69539282"
                           y3="1.03249"
                           yFract="0.13013835"
                           z3="1.31966"
                           zFract="0.04550348"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.36669"
                           xFract="0.02049175"
                           y3="2.69537"
                           yFract="0.33973307"
                           z3="2.18937"
                           zFract="0.07549213"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.71499"
                           xFract="0.00645546"
                           y3="0.81166"
                           yFract="0.10230423"
                           z3="2.23248"
                           zFract="0.07697861"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.8588"
                           xFract="0.34905703"
                           y3="2.48911"
                           yFract="0.3137354"
                           z3="2.78395"
                           zFract="0.09599397"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.31334"
                           xFract="0.35993665"
                           y3="0.48842"
                           yFract="0.06156202"
                           z3="2.70635"
                           zFract="0.09331823"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.21195"
                           xFract="0.66629047"
                           y3="2.22504"
                           yFract="0.28045117"
                           z3="3.63059"
                           zFract="0.12518714"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.60029"
                           xFract="0.66743067"
                           y3="0.23986"
                           yFract="0.03023272"
                           z3="3.60766"
                           zFract="0.12439649"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.64798"
                           xFract="0.99779471"
                           y3="1.92095"
                           yFract="0.24212269"
                           z3="4.38941"
                           zFract="0.15135217"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.48487"
                           xFract="0.99720344"
                           y3="7.85077"
                           yFract="0.9895362"
                           z3="4.31626"
                           zFract="0.14882987"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.06584"
                           xFract="0.34181673"
                           y3="1.58974"
                           yFract="0.20037592"
                           z3="5.09342"
                           zFract="0.17562729"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.64102"
                           xFract="0.33934161"
                           y3="3.54348"
                           yFract="0.44663157"
                           z3="5.11207"
                           zFract="0.17627037"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.41154"
                           xFract="0.66339268"
                           y3="1.27348"
                           yFract="0.1605135"
                           z3="5.88022"
                           zFract="0.20275711"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.07225"
                           xFract="0.6659071"
                           y3="3.28249"
                           yFract="0.41373556"
                           z3="5.90771"
                           zFract="0.203705"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.37127"
                           xFract="0.6244216"
                           y3="0.3859"
                           yFract="0.04864007"
                           z3="16.78032"
                           zFract="0.57860576"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.02294"
                           xFract="0.63808613"
                           y3="2.27326"
                           yFract="0.28652897"
                           z3="16.78446"
                           zFract="0.57874851"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.32551"
                           xFract="0.04438045"
                           y3="3.63277"
                           yFract="0.45788597"
                           z3="0.12722"
                           zFract="0.0043867"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.67174"
                           xFract="0.00718895"
                           y3="6.87514"
                           yFract="0.86656467"
                           z3="11.06902"
                           zFract="0.38167322"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="3.97178"
                           xFract="0.00153038"
                           y3="4.84924"
                           yFract="0.61121375"
                           z3="11.00515"
                           zFract="0.3794709"/>
                     <atom elementType="Cu"
                           id="a56"
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                     <bond atomRefs2="a74 a79" order="S"/>
                     <bond atomRefs2="a74 a80" order="S"/>
                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;;s9s12;s8;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16s20;s6s7s10s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26;s26s31;s27s28s30s31;s28s31s32s33;s29s33;s30s33s34s35;s35;;s33s36;s33s35s39;s24s25s35s36s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s6s50s51s52;s51;s2s8s54;s50s51s53s54;s2s4s8s10s15s51s54s55s56;s52s53s56;s2s51s54s55;s4s6s10s17s22s53s56s57s58;s6s19s22s58s60;s15s17s56s57s60;s56s58s62;s17s19s58s60s62s63;s58s63s64;s19s65;s13s65s66;s15s17s21s48s62;s62s63s64s68;s13s58s61s65s67;s2s3s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s75s76s77;s1s74;s31s33s49s74s79;s76s78s79;s27s33s35s40s76s79s80s81;s77s78s81;s35s37s42s78s81s82s83;s38s83;s39s40s44s80;s40s42s81s82s84;s81s83s87;s42s72s73s84s87s88;s72s85s88s89;s40s44s46s59s71s86;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.62477"
                           xFract="0.05225984"
                           y3="7.59538"
                           yFract="0.95734603"
                           z3="0.10732"
                           zFract="0.00370052"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.42206"
                           xFract="0.98248001"
                           y3="3.02088"
                           yFract="0.38076139"
                           z3="11.13062"
                           zFract="0.38379726"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.84198"
                           xFract="0.98878067"
                           y3="1.0232"
                           yFract="0.12896741"
                           z3="10.98679"
                           zFract="0.37883783"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.89125"
                           xFract="0.33714574"
                           y3="2.64698"
                           yFract="0.33363384"
                           z3="11.76971"
                           zFract="0.40583386"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13623"
                           xFract="0.32237834"
                           y3="0.64398"
                           yFract="0.0811693"
                           z3="11.77174"
                           zFract="0.40590386"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20938"
                           xFract="0.6568173"
                           y3="2.31584"
                           yFract="0.29189589"
                           z3="12.46814"
                           zFract="0.42991657"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.5034"
                           xFract="0.64377433"
                           y3="0.3558"
                           yFract="0.04484617"
                           z3="12.52842"
                           zFract="0.4319951"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.34441"
                           xFract="0.97197486"
                           y3="7.92894"
                           yFract="0.999389"
                           z3="13.19598"
                           zFract="0.45501338"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84247"
                           xFract="0.31374225"
                           y3="1.59459"
                           yFract="0.20098723"
                           z3="14.0192"
                           zFract="0.483399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.48369"
                           xFract="0.29959978"
                           y3="3.74492"
                           yFract="0.47202172"
                           z3="13.95653"
                           zFract="0.48123806"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.25983"
                           xFract="0.63894675"
                           y3="1.33011"
                           yFract="0.16765133"
                           z3="14.67754"
                           zFract="0.50609936"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.87631"
                           xFract="0.63438858"
                           y3="3.35509"
                           yFract="0.42288629"
                           z3="14.62767"
                           zFract="0.50437978"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.58825"
                           xFract="0.96066955"
                           y3="0.99123"
                           yFract="0.1249378"
                           z3="15.36547"
                           zFract="0.52982002"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.30205"
                           xFract="0.97576728"
                           y3="2.94047"
                           yFract="0.37062626"
                           z3="15.39729"
                           zFract="0.53091721"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.89189"
                           xFract="0.28891799"
                           y3="0.67656"
                           yFract="0.08527579"
                           z3="16.18045"
                           zFract="0.55792152"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.61038"
                           xFract="0.30427427"
                           y3="2.62898"
                           yFract="0.33136506"
                           z3="16.20862"
                           zFract="0.55889285"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.55006"
                           xFract="0.98076909"
                           y3="1.96987"
                           yFract="0.24828873"
                           z3="13.25822"
                           zFract="0.45715949"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.79979"
                           xFract="0.05791973"
                           y3="1.62988"
                           yFract="0.2054353"
                           z3="0.11659"
                           zFract="0.00402016"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.81563"
                           xFract="0.37892046"
                           y3="3.36482"
                           yFract="0.42411269"
                           z3="0.70864"
                           zFract="0.02443477"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.28836"
                           xFract="0.38609422"
                           y3="1.42316"
                           yFract="0.17937965"
                           z3="0.49824"
                           zFract="0.01717992"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.12589"
                           xFract="0.69455574"
                           y3="3.06407"
                           yFract="0.3862052"
                           z3="1.30842"
                           zFract="0.04511591"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.47135"
                           xFract="0.695184"
                           y3="1.03145"
                           yFract="0.13000726"
                           z3="1.31662"
                           zFract="0.04539865"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.37206"
                           xFract="0.02270878"
                           y3="2.67996"
                           yFract="0.33779074"
                           z3="2.18929"
                           zFract="0.07548937"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.72458"
                           xFract="0.00751274"
                           y3="0.81292"
                           yFract="0.10246304"
                           z3="2.22417"
                           zFract="0.07669208"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.85543"
                           xFract="0.34823549"
                           y3="2.49313"
                           yFract="0.31424209"
                           z3="2.78297"
                           zFract="0.09596018"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.31217"
                           xFract="0.35877273"
                           y3="0.49853"
                           yFract="0.06283632"
                           z3="2.71003"
                           zFract="0.09344512"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.22046"
                           xFract="0.66590453"
                           y3="2.23929"
                           yFract="0.28224729"
                           z3="3.6313"
                           zFract="0.12521162"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.61017"
                           xFract="0.66929515"
                           y3="0.23347"
                           yFract="0.02942731"
                           z3="3.60774"
                           zFract="0.12439925"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.64603"
                           xFract="0.99767187"
                           y3="1.91978"
                           yFract="0.24197522"
                           z3="4.3874"
                           zFract="0.15128287"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.47907"
                           xFract="0.99697318"
                           y3="7.84595"
                           yFract="0.98892868"
                           z3="4.31825"
                           zFract="0.14889849"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.07331"
                           xFract="0.34348745"
                           y3="1.58232"
                           yFract="0.19944068"
                           z3="5.08256"
                           zFract="0.17525283"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.64853"
                           xFract="0.34002707"
                           y3="3.54588"
                           yFract="0.44693408"
                           z3="5.11519"
                           zFract="0.17637795"/>
                     <atom elementType="Cu"
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                           x3="6.42032"
                           xFract="0.66357552"
                           y3="1.28242"
                           yFract="0.16164033"
                           z3="5.87129"
                           zFract="0.20244919"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.07243"
                           xFract="0.66578009"
                           y3="3.28397"
                           yFract="0.4139221"
                           z3="5.90543"
                           zFract="0.20362638"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.36431"
                           xFract="0.62355601"
                           y3="0.38596"
                           yFract="0.04864763"
                           z3="16.78931"
                           zFract="0.57891575"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.01416"
                           xFract="0.63719241"
                           y3="2.27137"
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                     <bond atomRefs2="a77 a78" order="S"/>
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                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
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                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
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                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;;s9s12;s8s10;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16s20;s6s7s10s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26;s26s31;s27s28s30s31;s28s31s32s33;s29s33;s30s33s34s35;s35;;s33s36;s33s35s39;s24s25s35s36s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s6s50s51s52;s51;s2s8s54;s50s51s53s54;s2s4s8s10s15s51s54s55s56;s52s53s56;s2s51s54s55;s4s6s10s17s22s53s56s57s58;s6s19s22s58s60;s15s17s56s57s60;s56s58s62;s17s19s58s60s62s63;s58s63s64;s19s65;s13s65s66;s15s17s21s48s62;s62s63s64s68;s13s58s61s65s67;s2s3s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s75s76s77;s1s74;s31s33s49s74s79;s76s78s79;s27s33s35s40s76s79s80s81;s77s78s81;s35s37s42s78s81s82s83;s38s83;s39s40s44s80;s40s42s81s82s84;s81s83s87;s42s72s73s84s87s88;s72s85s88s89;s40s44s46s59s71s86;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.73">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.6159"
                           xFract="0.05180069"
                           y3="7.58907"
                           yFract="0.9565507"
                           z3="0.11146"
                           zFract="0.00384328"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.4273"
                           xFract="0.9836797"
                           y3="3.0154"
                           yFract="0.38007068"
                           z3="11.13941"
                           zFract="0.38410035"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.83343"
                           xFract="0.98880673"
                           y3="1.01247"
                           yFract="0.12761496"
                           z3="10.99357"
                           zFract="0.37907161"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.88803"
                           xFract="0.33658372"
                           y3="2.64861"
                           yFract="0.33383929"
                           z3="11.76641"
                           zFract="0.40572007"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13803"
                           xFract="0.32359184"
                           y3="0.63415"
                           yFract="0.0799303"
                           z3="11.77607"
                           zFract="0.40605316"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21185"
                           xFract="0.65698521"
                           y3="2.3172"
                           yFract="0.29206731"
                           z3="12.47484"
                           zFract="0.4301476"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.49867"
                           xFract="0.64298146"
                           y3="0.35787"
                           yFract="0.04510708"
                           z3="12.52255"
                           zFract="0.43179269"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.86612"
                           xFract="0.97072225"
                           y3="0.00711"
                           yFract="0.00089617"
                           z3="13.20194"
                           zFract="0.45521888"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84163"
                           xFract="0.31361229"
                           y3="1.59485"
                           yFract="0.20102"
                           z3="14.01888"
                           zFract="0.48338797"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.48394"
                           xFract="0.30025582"
                           y3="3.73872"
                           yFract="0.47124025"
                           z3="13.95462"
                           zFract="0.4811722"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.25757"
                           xFract="0.63883302"
                           y3="1.32847"
                           yFract="0.16744462"
                           z3="14.68853"
                           zFract="0.50647831"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.87078"
                           xFract="0.63302804"
                           y3="3.36181"
                           yFract="0.4237333"
                           z3="14.62921"
                           zFract="0.50443288"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.58901"
                           xFract="0.9600011"
                           y3="0.99879"
                           yFract="0.12589069"
                           z3="15.37513"
                           zFract="0.53015311"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.30009"
                           xFract="0.97539011"
                           y3="2.94181"
                           yFract="0.37079516"
                           z3="15.39997"
                           zFract="0.53100962"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.89925"
                           xFract="0.29026757"
                           y3="0.67219"
                           yFract="0.08472498"
                           z3="16.1770"
                           zFract="0.55780256"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.60589"
                           xFract="0.30374397"
                           y3="2.62874"
                           yFract="0.33133481"
                           z3="16.20757"
                           zFract="0.55885665"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.53999"
                           xFract="0.97863713"
                           y3="1.97868"
                           yFract="0.24939917"
                           z3="13.26954"
                           zFract="0.45754981"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.79358"
                           xFract="0.05705602"
                           y3="1.63084"
                           yFract="0.2055563"
                           z3="0.12545"
                           zFract="0.00432567"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.81089"
                           xFract="0.37826349"
                           y3="3.36553"
                           yFract="0.42420218"
                           z3="0.71428"
                           zFract="0.02462924"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.28836"
                           xFract="0.38612145"
                           y3="1.42289"
                           yFract="0.17934561"
                           z3="0.5055"
                           zFract="0.01743025"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.12049"
                           xFract="0.69407742"
                           y3="3.0622"
                           yFract="0.3859695"
                           z3="1.31185"
                           zFract="0.04523418"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.46945"
                           xFract="0.69500684"
                           y3="1.03088"
                           yFract="0.12993542"
                           z3="1.3137"
                           zFract="0.04529797"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.3777"
                           xFract="0.02485329"
                           y3="2.6656"
                           yFract="0.33598076"
                           z3="2.18958"
                           zFract="0.07549937"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.73469"
                           xFract="0.00861206"
                           y3="0.8144"
                           yFract="0.10264959"
                           z3="2.21551"
                           zFract="0.07639347"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.85184"
                           xFract="0.34739687"
                           y3="2.49705"
                           yFract="0.31473618"
                           z3="2.78256"
                           zFract="0.09594604"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.31057"
                           xFract="0.35758998"
                           y3="0.5083"
                           yFract="0.06406776"
                           z3="2.71409"
                           zFract="0.09358511"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.22917"
                           xFract="0.66553624"
                           y3="2.25361"
                           yFract="0.28405222"
                           z3="3.63193"
                           zFract="0.12523335"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.62008"
                           xFract="0.67116636"
                           y3="0.22705"
                           yFract="0.02861811"
                           z3="3.60807"
                           zFract="0.12441062"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.64434"
                           xFract="0.99761643"
                           y3="1.91826"
                           yFract="0.24178364"
                           z3="4.38563"
                           zFract="0.15122184"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.47382"
                           xFract="0.99679975"
                           y3="7.84124"
                           yFract="0.98833501"
                           z3="4.32147"
                           zFract="0.14900952"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.0802"
                           xFract="0.3450946"
                           y3="1.57482"
                           yFract="0.19849536"
                           z3="5.07167"
                           zFract="0.17487733"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.65586"
                           xFract="0.34066811"
                           y3="3.5485"
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                     <bond atomRefs2="a81 a82" order="S"/>
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                     <bond atomRefs2="a83 a90" order="S"/>
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                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
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                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
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                     <bond atomRefs2="a87 a92" order="S"/>
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                     <bond atomRefs2="a89 a90" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.60696"
                           xFract="0.05131071"
                           y3="7.58298"
                           yFract="0.95578309"
                           z3="0.11557"
                           zFract="0.00398499"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.43281"
                           xFract="0.98497022"
                           y3="3.00935"
                           yFract="0.37930812"
                           z3="11.14808"
                           zFract="0.3843993"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.82521"
                           xFract="0.98890177"
                           y3="1.00146"
                           yFract="0.12622723"
                           z3="11.0010"
                           zFract="0.37932781"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.88368"
                           xFract="0.33589526"
                           y3="2.65011"
                           yFract="0.33402836"
                           z3="11.76354"
                           zFract="0.40562111"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13971"
                           xFract="0.32474918"
                           y3="0.62473"
                           yFract="0.07874297"
                           z3="11.7805"
                           zFract="0.40620591"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21411"
                           xFract="0.65711205"
                           y3="2.31871"
                           yFract="0.29225764"
                           z3="12.48197"
                           zFract="0.43039345"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.49407"
                           xFract="0.64220364"
                           y3="0.35995"
                           yFract="0.04536925"
                           z3="12.51669"
                           zFract="0.43159063"/>
                     <atom elementType="Cu"
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                           x3="7.8662"
                           xFract="0.9694717"
                           y3="0.01961"
                           yFract="0.00247171"
                           z3="13.20808"
                           zFract="0.4554306"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84085"
                           xFract="0.3134474"
                           y3="1.59553"
                           yFract="0.20110571"
                           z3="14.01818"
                           zFract="0.48336383"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.4836"
                           xFract="0.30090354"
                           y3="3.73188"
                           yFract="0.47037811"
                           z3="13.95277"
                           zFract="0.48110841"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.25506"
                           xFract="0.63868135"
                           y3="1.3269"
                           yFract="0.16724673"
                           z3="14.69928"
                           zFract="0.50684898"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.86544"
                           xFract="0.63172423"
                           y3="3.3682"
                           yFract="0.42453872"
                           z3="14.63148"
                           zFract="0.50451116"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.59025"
                           xFract="0.95939495"
                           y3="1.00632"
                           yFract="0.1268398"
                           z3="15.38531"
                           zFract="0.53050413"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.29856"
                           xFract="0.9750731"
                           y3="2.94308"
                           yFract="0.37095523"
                           z3="15.40279"
                           zFract="0.53110686"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.90679"
                           xFract="0.29163938"
                           y3="0.66782"
                           yFract="0.08417417"
                           z3="16.17349"
                           zFract="0.55768153"/>
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                           id="a21"
                           x3="4.60126"
                           xFract="0.30316008"
                           y3="2.62886"
                           yFract="0.33134994"
                           z3="16.20622"
                           zFract="0.5588101"/>
                     <atom elementType="Cu"
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                           x3="9.53009"
                           xFract="0.97652919"
                           y3="1.98746"
                           yFract="0.25050583"
                           z3="13.28047"
                           zFract="0.45792669"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a26"
                           x3="1.7871"
                           xFract="0.05616501"
                           y3="1.63174"
                           yFract="0.20566974"
                           z3="0.13399"
                           zFract="0.00462014"/>
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                           id="a27"
                           x3="5.80572"
                           xFract="0.37752418"
                           y3="3.36653"
                           yFract="0.42432823"
                           z3="0.71945"
                           zFract="0.02480751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.28736"
                           xFract="0.38607156"
                           y3="1.42216"
                           yFract="0.1792536"
                           z3="0.51285"
                           zFract="0.01768369"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.11544"
                           xFract="0.69364938"
                           y3="3.06026"
                           yFract="0.38572498"
                           z3="1.31561"
                           zFract="0.04536383"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.46824"
                           xFract="0.69487253"
                           y3="1.03073"
                           yFract="0.12991651"
                           z3="1.31094"
                           zFract="0.0452028"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.38356"
                           xFract="0.02689589"
                           y3="2.65252"
                           yFract="0.33433212"
                           z3="2.19021"
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                     <bond atomRefs2="a95 a96" order="S"/>
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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               <molecule id="calculation.position.75">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
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                           x3="6.5980"
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                           y3="7.57723"
                           yFract="0.95505835"
                           z3="0.11954"
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                     <atom elementType="Cu"
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                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           y3="1.65287"
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                           z3="9.60943"
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                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
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                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
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                           zFract="0.35683295"/>
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                           x3="10.43849"
                           xFract="0.98634525"
                           y3="3.00267"
                           yFract="0.37846615"
                           z3="11.15655"
                           zFract="0.38469136"/>
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                           xFract="0.98906651"
                           y3="0.99031"
                           yFract="0.12482185"
                           z3="11.00901"
                           zFract="0.379604"/>
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                           xFract="0.33509606"
                           y3="2.65141"
                           yFract="0.33419221"
                           z3="11.76114"
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                           xFract="0.32582938"
                           y3="0.61583"
                           yFract="0.07762119"
                           z3="11.7850"
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                           y3="2.32034"
                           yFract="0.29246309"
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                           xFract="-0.00000002"
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                           yFract="0.25000039"
                           z3="8.87024"
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                           yFract="0.04563142"
                           z3="12.51094"
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                           yFract="0.00409262"
                           z3="13.2144"
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                           y3="1.59663"
                           yFract="0.20124436"
                           z3="14.01708"
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                           xFract="0.30153419"
                           y3="3.72445"
                           yFract="0.46944161"
                           z3="13.95102"
                           zFract="0.48104807"/>
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                           y3="1.32539"
                           yFract="0.1670564"
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                           x3="7.8603"
                           xFract="0.63048445"
                           y3="3.3742"
                           yFract="0.42529498"
                           z3="14.63451"
                           zFract="0.50461563"/>
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                           xFract="0.95885413"
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                           yFract="0.12778134"
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                           xFract="0.97481873"
                           y3="2.94428"
                           yFract="0.37110648"
                           z3="15.40578"
                           zFract="0.53120996"/>
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                           xFract="0.29301805"
                           y3="0.66348"
                           yFract="0.08362714"
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                           zFract="0.55755809"/>
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                           y3="2.62933"
                           yFract="0.33140918"
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                           zFract="0.55875424"/>
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                           yFract="0.25159736"
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                     <atomArray count="96" elementType="Cu"/>
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                           x3="3.83936"
                           xFract="0.31300122"
                           y3="1.59813"
                           yFract="0.20143343"
                           z3="14.01558"
                           zFract="0.48327418"/>
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                           xFract="0.30214226"
                           y3="3.71646"
                           yFract="0.46843453"
                           z3="13.94945"
                           zFract="0.48099393"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24939"
                           xFract="0.63828262"
                           y3="1.32391"
                           yFract="0.16686986"
                           z3="14.71981"
                           zFract="0.50755688"/>
                     <atom elementType="Cu"
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                           x3="7.85536"
                           xFract="0.62931576"
                           y3="3.37974"
                           yFract="0.42599326"
                           z3="14.63832"
                           zFract="0.50474701"/>
                     <atom elementType="Cu"
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                           x3="8.59414"
                           xFract="0.95838098"
                           y3="1.02114"
                           yFract="0.12870776"
                           z3="15.4071"
                           zFract="0.53125547"/>
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                           xFract="0.97462194"
                           y3="2.94546"
                           yFract="0.37125522"
                           z3="15.40896"
                           zFract="0.53131961"/>
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                           xFract="0.29439336"
                           y3="0.65921"
                           yFract="0.08308894"
                           z3="16.16626"
                           zFract="0.55743223"/>
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                           xFract="0.30185285"
                           y3="2.63014"
                           yFract="0.33151127"
                           z3="16.20274"
                           zFract="0.5586901"/>
                     <atom elementType="Cu"
                           id="a22"
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                           xFract="0.97247925"
                           y3="2.00455"
                           yFract="0.2526599"
                           z3="13.30091"
                           zFract="0.45863149"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
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                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
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                           x3="1.77339"
                           xFract="0.05429843"
                           y3="1.63346"
                           yFract="0.20588653"
                           z3="0.1495"
                           zFract="0.00515494"/>
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                           xFract="0.375824"
                           y3="3.36938"
                           yFract="0.42468745"
                           z3="0.72817"
                           zFract="0.02510818"/>
                     <atom elementType="Cu"
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                           xFract="0.38573964"
                           y3="1.41923"
                           yFract="0.1788843"
                           z3="0.52774"
                           zFract="0.01819711"/>
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                           xFract="0.69290976"
                           y3="3.05656"
                           yFract="0.38525862"
                           z3="1.3240"
                           zFract="0.04565312"/>
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                           xFract="0.6947499"
                           y3="1.03164"
                           yFract="0.13003121"
                           z3="1.30612"
                           zFract="0.0450366"/>
                     <atom elementType="Cu"
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                           xFract="0.03055648"
                           y3="2.63111"
                           yFract="0.33163353"
                           z3="2.1924"
                           zFract="0.07559661"/>
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                           xFract="0.01205961"
                           y3="0.81912"
                           yFract="0.10324451"
                           z3="2.18913"
                           zFract="0.07548385"/>
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                           x3="4.84082"
                           xFract="0.34498826"
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                           yFract="0.31604577"
                           z3="2.7854"
                           zFract="0.09604397"/>
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                           xFract="0.35423163"
                           y3="0.53351"
                           yFract="0.06724531"
                           z3="2.72904"
                           zFract="0.09410061"/>
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                           xFract="0.66460951"
                           y3="2.29544"
                           yFract="0.28932461"
                           z3="3.63286"
                           zFract="0.12526541"/>
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                           xFract="0.67665991"
                           y3="0.20854"
                           yFract="0.02628505"
                           z3="3.60994"
                           zFract="0.1244751"/>
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                           xFract="0.99790934"
                           y3="1.91124"
                           yFract="0.24089881"
                           z3="4.38206"
                           zFract="0.15109874"/>
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                           xFract="0.99665336"
                           y3="7.82835"
                           yFract="0.98671032"
                           z3="4.33739"
                           zFract="0.14955846"/>
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                           xFract="0.34946428"
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                           yFract="0.19566065"
                           z3="5.03964"
                           zFract="0.17377289"/>
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                           yFract="0.4484176"
                           z3="5.1280"
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                           xFract="0.66498537"
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                           yFract="0.16590311"
                           z3="5.83694"
                           zFract="0.20126476"/>
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                           xFract="0.66545545"
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                           yFract="0.4142183"
                           z3="5.8947"
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                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
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                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
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                           zFract="0.22939247"/>
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                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
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                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
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                           xFract="0.62029733"
                           y3="0.38189"
                           yFract="0.04813464"
                           z3="16.82593"
                           zFract="0.58017845"/>
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                           xFract="0.63335968"
                           y3="2.26889"
                           yFract="0.28597816"
                           z3="16.83336"
                           zFract="0.58043465"/>
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                           x3="3.33491"
                           xFract="0.04929236"
                           y3="3.59557"
                           yFract="0.45319716"
                           z3="0.09957"
                           zFract="0.00343329"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
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                           xFract="0.66666738"
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                           yFract="0.66666645"
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                           yFract="0.8699212"
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                           xFract="0.99890248"
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                           yFract="0.60813577"
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                           xFract="0.31342371"
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                           yFract="0.83582147"
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                           zFract="0.40782653"/>
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                           xFract="0.31654746"
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                           yFract="0.58429218"
                           z3="11.82328"
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                           yFract="0.79650104"
                           z3="12.53361"
                           zFract="0.43217406"/>
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                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.63654527"
                           y3="4.33629"
                           yFract="0.54655988"
                           z3="12.55211"
                           zFract="0.43281196"/>
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                           xFract="0.97195192"
                           y3="4.01454"
                           yFract="0.50600548"
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                           zFract="0.45840219"/>
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                           xFract="0.29367737"
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                           yFract="0.71818535"
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                           y3="7.52128"
                           yFract="0.94800623"
                           z3="13.94591"
                           zFract="0.48087187"/>
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                           xFract="0.62158765"
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                           yFract="0.676126"
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                           xFract="0.64615373"
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                           yFract="0.90568596"
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                           xFract="0.96619726"
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                           xFract="0.96507026"
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                           z3="15.47595"
                           zFract="0.5336295"/>
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                           xFract="0.30560668"
                           y3="4.63515"
                           yFract="0.58422916"
                           z3="16.09237"
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                           xFract="0.28009032"
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                           z3="16.15557"
                           zFract="0.55706363"/>
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                           xFract="0.97148746"
                           y3="6.05526"
                           yFract="0.76322437"
                           z3="13.28006"
                           zFract="0.45791256"/>
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                           x3="3.23896"
                           xFract="0.00000097"
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                           yFract="0.49999953"
                           z3="8.87024"
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                           xFract="0.66666563"
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                           yFract="0.79166728"
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                           xFract="0.66666689"
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                           yFract="0.54166689"
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                           xFract="0.05725277"
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                           xFract="0.37959984"
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                           yFract="0.92150438"
                           z3="0.48416"
                           zFract="0.01669442"/>
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                           z3="0.63385"
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                           xFract="0.69814673"
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                           yFract="0.88258476"
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                           xFract="0.69527956"
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                           xFract="0.00933142"
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                           yFract="0.85937895"
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                           xFract="0.01742382"
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                           xFract="0.34590862"
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                           yFract="0.81625453"
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                           xFract="0.33259399"
                           y3="4.51993"
                           yFract="0.56970646"
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                           xFract="0.6918238"
                           y3="6.12989"
                           yFract="0.77263098"
                           z3="3.59193"
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                           xFract="0.67397022"
                           y3="4.20024"
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                           z3="3.62471"
                           zFract="0.12498439"/>
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                           xFract="0.9943187"
                           y3="5.89381"
                           yFract="0.7428747"
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                           xFract="0.00816735"
                           y3="3.83848"
                           yFract="0.48381432"
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                           yFract="0.69810919"
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                           xFract="0.34378483"
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                           yFract="0.90672078"
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                           xFract="-0.00000078"
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                           xFract="0.00000022"
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                           xFract="0.33333356"
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                           yFract="0.58333299"
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                           xFract="0.33333354"
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                           xFract="0.67223896"
                           y3="4.15191"
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                           xFract="0.61231345"
                           y3="6.36898"
                           yFract="0.80276664"
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                  <bondArray>
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                           xFract="0.33320055"
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                           yFract="0.33442665"
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                           yFract="0.07563348"
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                           yFract="0.2928929"
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                           xFract="-0.00000002"
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                           yFract="0.25000039"
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                           xFract="0.64006697"
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                           xFract="0.31271925"
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                           z3="14.01368"
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                           xFract="0.30272048"
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                           xFract="0.63804654"
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                           xFract="0.95797506"
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                           xFract="0.97448196"
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                           yFract="0.37140395"
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                           xFract="0.30114343"
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                           xFract="0.0000"
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               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.57152"
                           xFract="0.04890128"
                           y3="7.56347"
                           yFract="0.95332399"
                           z3="0.12975"
                           zFract="0.00447394"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.45542"
                           xFract="0.99085406"
                           y3="2.97869"
                           yFract="0.37544363"
                           z3="11.17977"
                           zFract="0.38549201"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.79765"
                           xFract="0.98993493"
                           y3="0.95746"
                           yFract="0.12068133"
                           z3="11.03591"
                           zFract="0.38053155"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.85617"
                           xFract="0.33213184"
                           y3="2.65374"
                           yFract="0.33448589"
                           z3="11.75676"
                           zFract="0.40538733"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14385"
                           xFract="0.3284196"
                           y3="0.5934"
                           yFract="0.07479404"
                           z3="11.79844"
                           zFract="0.4068245"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.2188"
                           xFract="0.65701263"
                           y3="2.32544"
                           yFract="0.29310591"
                           z3="12.5130"
                           zFract="0.4314634"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.47848"
                           xFract="0.63946157"
                           y3="0.36805"
                           yFract="0.0463902"
                           z3="12.49528"
                           zFract="0.43085239"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.8703"
                           xFract="0.96474573"
                           y3="0.0715"
                           yFract="0.00901209"
                           z3="13.23436"
                           zFract="0.45633677"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.83784"
                           xFract="0.31239403"
                           y3="1.60229"
                           yFract="0.20195777"
                           z3="14.01137"
                           zFract="0.48312901"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.47587"
                           xFract="0.30326032"
                           y3="3.69904"
                           yFract="0.46623885"
                           z3="13.94707"
                           zFract="0.48091187"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24299"
                           xFract="0.63779071"
                           y3="1.32095"
                           yFract="0.16649677"
                           z3="14.73867"
                           zFract="0.5082072"/>
                     <atom elementType="Cu"
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                           x3="7.84607"
                           xFract="0.62721357"
                           y3="3.38921"
                           yFract="0.42718689"
                           z3="14.64824"
                           zFract="0.50508906"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.59973"
                           xFract="0.95763545"
                           y3="1.03538"
                           yFract="0.13050261"
                           z3="15.43065"
                           zFract="0.53206751"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.29694"
                           xFract="0.97439004"
                           y3="2.94787"
                           yFract="0.37155898"
                           z3="15.4160"
                           zFract="0.53156236"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.93716"
                           xFract="0.29708501"
                           y3="0.65101"
                           yFract="0.08205539"
                           z3="16.15876"
                           zFract="0.55717362"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.58208"
                           xFract="0.30040824"
                           y3="2.63266"
                           yFract="0.3318289"
                           z3="16.19836"
                           zFract="0.55853908"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.49445"
                           xFract="0.96881434"
                           y3="2.02032"
                           yFract="0.25464761"
                           z3="13.31916"
                           zFract="0.45926077"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.75893"
                           xFract="0.05233218"
                           y3="1.63525"
                           yFract="0.20611215"
                           z3="0.16195"
                           zFract="0.00558423"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.78182"
                           xFract="0.37389702"
                           y3="3.37323"
                           yFract="0.42517272"
                           z3="0.73449"
                           zFract="0.0253261"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.27322"
                           xFract="0.3851199"
                           y3="1.41428"
                           yFract="0.17826038"
                           z3="0.54268"
                           zFract="0.01871226"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.09895"
                           xFract="0.69228448"
                           y3="3.0536"
                           yFract="0.38488553"
                           z3="1.3333"
                           zFract="0.0459738"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.47061"
                           xFract="0.69484355"
                           y3="1.03392"
                           yFract="0.13031859"
                           z3="1.30252"
                           zFract="0.04491247"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.40807"
                           xFract="0.03347621"
                           y3="2.61728"
                           yFract="0.32989036"
                           z3="2.19554"
                           zFract="0.07570488"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.78708"
                           xFract="0.01437116"
                           y3="0.82145"
                           yFract="0.10353819"
                           z3="2.17285"
                           zFract="0.0749225"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.83438"
                           xFract="0.3436686"
                           y3="2.51264"
                           yFract="0.3167012"
                           z3="2.7910"
                           zFract="0.09623706"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.29892"
                           xFract="0.3524607"
                           y3="0.5449"
                           yFract="0.06868094"
                           z3="2.74168"
                           zFract="0.09453645"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.27329"
                           xFract="0.6641937"
                           y3="2.32096"
                           yFract="0.29254123"
                           z3="3.63241"
                           zFract="0.1252499"/>
                     <atom elementType="Cu"
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                           x3="5.66822"
                           xFract="0.68009115"
                           y3="0.1975"
                           yFract="0.02489353"
                           z3="3.61121"
                           zFract="0.1245189"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.64025"
                           xFract="0.99853713"
                           y3="1.90412"
                           yFract="0.24000139"
                           z3="4.38144"
                           zFract="0.15107736"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.45827"
                           xFract="0.99690111"
                           y3="7.82119"
                           yFract="0.98580785"
                           z3="4.35194"
                           zFract="0.15006016"/>
                     <atom elementType="Cu"
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                           xFract="0.35192401"
                           y3="1.53782"
                           yFract="0.19383176"
                           z3="5.01972"
                           zFract="0.17308603"/>
                     <atom elementType="Cu"
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                           xFract="0.34281167"
                           y3="3.56467"
                           yFract="0.44930243"
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                     <atom elementType="Cu"
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                           xFract="0.66607189"
                           y3="1.33067"
                           yFract="0.16772191"
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                     <atom elementType="Cu"
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                           xFract="0.66544165"
                           y3="3.28582"
                           yFract="0.41415528"
                           z3="5.88892"
                           zFract="0.2030571"/>
                     <atom elementType="Cu"
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                           xFract="0.0000005"
                           y3="0.99172"
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                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
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                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
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                           zFract="0.25488063"/>
                     <atom elementType="Cu"
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                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
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                           zFract="0.25488063"/>
                     <atom elementType="Cu"
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                           xFract="0.61885523"
                           y3="0.3776"
                           yFract="0.04759391"
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                           zFract="0.58080739"/>
                     <atom elementType="Cu"
                           id="a48"
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                           xFract="0.6313097"
                           y3="2.2708"
                           yFract="0.28621891"
                           z3="16.8523"
                           zFract="0.58108772"/>
                     <atom elementType="Cu"
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                           x3="3.33913"
                           xFract="0.05088136"
                           y3="3.58498"
                           yFract="0.45186237"
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                           zFract="0.0030809"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="13.73705"
                           xFract="0.9992979"
                           y3="6.91411"
                           yFract="0.87147658"
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                           zFract="0.38153357"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.01536"
                           xFract="0.99753219"
                           y3="4.82299"
                           yFract="0.60790511"
                           z3="11.01996"
                           zFract="0.37998157"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="7.96791"
                           xFract="0.3146005"
                           y3="6.63869"
                           yFract="0.83676176"
                           z3="11.82439"
                           zFract="0.40771929"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.34896"
                           xFract="0.31893531"
                           y3="4.6129"
                           yFract="0.5814247"
                           z3="11.84343"
                           zFract="0.40837581"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.36418"
                           xFract="0.64288853"
                           y3="6.3178"
                           yFract="0.79631575"
                           z3="12.51559"
                           zFract="0.43155271"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.69116"
                           xFract="0.63857154"
                           y3="4.31159"
                           yFract="0.54344662"
                           z3="12.55474"
                           zFract="0.43290264"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.14532"
                           xFract="0.97177329"
                           y3="4.01287"
                           yFract="0.50579499"
                           z3="13.28003"
                           zFract="0.45791152"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.0255"
                           xFract="0.29334742"
                           y3="5.69525"
                           yFract="0.71784756"
                           z3="14.02859"
                           zFract="0.48372278"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.65937"
                           xFract="0.31182171"
                           y3="7.51311"
                           yFract="0.94697646"
                           z3="13.95262"
                           zFract="0.48110324"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.43382"
                           xFract="0.62479441"
                           y3="5.35779"
                           yFract="0.67531302"
                           z3="14.80128"
                           zFract="0.51036607"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.11009"
                           xFract="0.64702875"
                           y3="7.19029"
                           yFract="0.90628719"
                           z3="14.7210"
                           zFract="0.50759791"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="11.8858"
                           xFract="0.96768335"
                           y3="4.96033"
                           yFract="0.62521589"
                           z3="15.80304"
                           zFract="0.54490796"/>
                     <atom elementType="Cu"
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                           x3="13.44066"
                           xFract="0.96616244"
                           y3="6.87972"
                           yFract="0.86714195"
                           z3="15.51366"
                           zFract="0.53492979"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.26447"
                           xFract="0.30565048"
                           y3="4.64117"
                           yFract="0.58498794"
                           z3="16.09984"
                           zFract="0.55514199"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.72713"
                           xFract="0.27946832"
                           y3="6.69221"
                           yFract="0.84350759"
                           z3="16.16597"
                           zFract="0.55742223"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="12.81197"
                           xFract="0.97185104"
                           y3="6.05332"
                           yFract="0.76297985"
                           z3="13.30091"
                           zFract="0.45863149"/>
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                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;s13s16s17;s17s18;s14;s14s15s16s20;s6s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26;s26s31;s27s28s30s31;s28s31s32s33;s29s33;s30s33s34s35;s35;;s33s34s36;s35s39;s24s25s35s36s39s40;s24s35s37s40s41;s11s23;s11s43;s3s11s25s39s43s44;s2s3s24s25s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s6s50s51s52;s52;s6s52s53;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s6s10s17s22s53s56s57s58;s6s19s22s55s58s60;s15s17s56s57s60;s56s58s62;s17s19s58s60s61s62s63;s58s63s64;s19s64s65;s65s66;s15s17s21s48s62;s62s63s64s68;s54s58s61s65s67;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s75s76s77;s1s74;s27s31s33s49s74s79;s76s78s79;s27s33s35s40s76s79s80s81;s77s78s81;s29s35s37s42s78s81s82s83;s38s83;s31s33s39s40s44s80;s40s42s81s82s84;s81s83s87;s42s72s73s83s84s87s88;s72s83s85s88s89;s40s44s46s59s71s86;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.56296"
                           xFract="0.04814564"
                           y3="7.56048"
                           yFract="0.95294712"
                           z3="0.13225"
                           zFract="0.00456014"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.46069"
                           xFract="0.99244467"
                           y3="2.96937"
                           yFract="0.37426891"
                           z3="11.18649"
                           zFract="0.38572373"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.79247"
                           xFract="0.99033583"
                           y3="0.94714"
                           yFract="0.11938056"
                           z3="11.04556"
                           zFract="0.38086429"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.84712"
                           xFract="0.33100109"
                           y3="2.65387"
                           yFract="0.33450228"
                           z3="11.75625"
                           zFract="0.40536974"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14401"
                           xFract="0.32901815"
                           y3="0.58766"
                           yFract="0.07407055"
                           z3="11.80275"
                           zFract="0.40697312"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21838"
                           xFract="0.6567964"
                           y3="2.32707"
                           yFract="0.29331136"
                           z3="12.52093"
                           zFract="0.43173683"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.47569"
                           xFract="0.63892845"
                           y3="0.36992"
                           yFract="0.0466259"
                           z3="12.49086"
                           zFract="0.43069998"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.87204"
                           xFract="0.96369615"
                           y3="0.08404"
                           yFract="0.01059267"
                           z3="13.24135"
                           zFract="0.45657779"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.83703"
                           xFract="0.31202881"
                           y3="1.60492"
                           yFract="0.20228926"
                           z3="14.00867"
                           zFract="0.48303591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.47231"
                           xFract="0.30375944"
                           y3="3.68973"
                           yFract="0.46506539"
                           z3="13.9464"
                           zFract="0.48088877"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23959"
                           xFract="0.63752308"
                           y3="1.31944"
                           yFract="0.16630644"
                           z3="14.74741"
                           zFract="0.50850856"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.8417"
                           xFract="0.62628769"
                           y3="3.39304"
                           yFract="0.42766963"
                           z3="14.6543"
                           zFract="0.50529802"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.60307"
                           xFract="0.95736124"
                           y3="1.04219"
                           yFract="0.13136097"
                           z3="15.44303"
                           zFract="0.53249438"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.29762"
                           xFract="0.97434193"
                           y3="2.94918"
                           yFract="0.3717241"
                           z3="15.4199"
                           zFract="0.53169683"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.94448"
                           xFract="0.29837822"
                           y3="0.64715"
                           yFract="0.08156886"
                           z3="16.15492"
                           zFract="0.55704121"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.57732"
                           xFract="0.29965201"
                           y3="2.63433"
                           yFract="0.33203939"
                           z3="16.19592"
                           zFract="0.55845494"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.48706"
                           xFract="0.96717771"
                           y3="2.0275"
                           yFract="0.2555526"
                           z3="13.32738"
                           zFract="0.45954421"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.75151"
                           xFract="0.05131298"
                           y3="1.63627"
                           yFract="0.20624071"
                           z3="0.16671"
                           zFract="0.00574836"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.77537"
                           xFract="0.37287561"
                           y3="3.37546"
                           yFract="0.42545379"
                           z3="0.7367"
                           zFract="0.02540231"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.26729"
                           xFract="0.38471326"
                           y3="1.41105"
                           yFract="0.17785326"
                           z3="0.55013"
                           zFract="0.01896915"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.09578"
                           xFract="0.69199786"
                           y3="3.05256"
                           yFract="0.38475444"
                           z3="1.33818"
                           zFract="0.04614207"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.47294"
                           xFract="0.69497097"
                           y3="1.03551"
                           yFract="0.130519"
                           z3="1.30127"
                           zFract="0.04486937"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.41417"
                           xFract="0.03460363"
                           y3="2.61357"
                           yFract="0.32942274"
                           z3="2.19732"
                           zFract="0.07576626"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.79674"
                           xFract="0.01549961"
                           y3="0.82209"
                           yFract="0.10361886"
                           z3="2.16557"
                           zFract="0.07467148"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.83175"
                           xFract="0.34314617"
                           y3="2.5146"
                           yFract="0.31694824"
                           z3="2.79493"
                           zFract="0.09637257"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.29645"
                           xFract="0.35179366"
                           y3="0.54849"
                           yFract="0.06913344"
                           z3="2.74887"
                           zFract="0.09478437"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.28171"
                           xFract="0.66405882"
                           y3="2.33261"
                           yFract="0.29400964"
                           z3="3.6318"
                           zFract="0.12522886"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.67724"
                           xFract="0.68170725"
                           y3="0.19252"
                           yFract="0.02426584"
                           z3="3.61166"
                           zFract="0.12453441"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.64035"
                           xFract="0.99898911"
                           y3="1.89976"
                           yFract="0.23945184"
                           z3="4.38173"
                           zFract="0.15108736"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.45765"
                           xFract="0.9971331"
                           y3="7.81813"
                           yFract="0.98542215"
                           z3="4.35998"
                           zFract="0.15033739"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.10833"
                           xFract="0.35300427"
                           y3="1.53083"
                           yFract="0.19295072"
                           z3="5.01046"
                           zFract="0.17276673"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.69073"
                           xFract="0.34296783"
                           y3="3.5684"
                           yFract="0.44977257"
                           z3="5.13709"
                           zFract="0.17713309"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.49015"
                           xFract="0.66669473"
                           y3="1.33701"
                           yFract="0.16852102"
                           z3="5.81468"
                           zFract="0.20049721"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.07109"
                           xFract="0.6654805"
                           y3="3.2853"
                           yFract="0.41408974"
                           z3="5.88607"
                           zFract="0.20295882"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.31199"
                           xFract="0.61819578"
                           y3="0.37504"
                           yFract="0.04727124"
                           z3="16.85317"
                           zFract="0.58111772"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.95892"
                           xFract="0.63025349"
                           y3="2.27253"
                           yFract="0.28643696"
                           z3="16.86149"
                           zFract="0.5814046"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.34121"
                           xFract="0.05156879"
                           y3="3.58071"
                           yFract="0.45132416"
                           z3="0.08448"
                           zFract="0.00291297"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.72938"
                           xFract="0.9977487"
                           y3="6.92008"
                           yFract="0.87222905"
                           z3="11.06354"
                           zFract="0.38148426"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.01028"
                           xFract="0.99681004"
                           y3="4.82393"
                           yFract="0.60802359"
                           z3="11.02522"
                           zFract="0.38016294"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="7.9757"
                           xFract="0.31524995"
                           y3="6.64179"
                           yFract="0.83715249"
                           z3="11.82214"
                           zFract="0.40764171"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.34943"
                           xFract="0.32006925"
                           y3="4.60223"
                           yFract="0.58007981"
                           z3="11.85277"
                           zFract="0.40869787"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.35877"
                           xFract="0.64238881"
                           y3="6.31613"
                           yFract="0.79610526"
                           z3="12.50687"
                           zFract="0.43125203"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.69046"
                           xFract="0.63963864"
                           y3="4.30015"
                           yFract="0.54200468"
                           z3="12.55592"
                           zFract="0.43294333"/>
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                     <bond atomRefs2="a64 a96" order="S"/>
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                     <bond atomRefs2="a68 a69" order="S"/>
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                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
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                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a74 a80" order="S"/>
                     <bond atomRefs2="a74 a79" order="S"/>
                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;s13s16s17;s17s18;s14;s14s15s16s20;s6s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26;s26s31;s27s28s30s31;s28s31s32s33;s29s33;s30s33s34s35;s35;;s33s34s36;s35s39;s24s25s35s36s39s40;s24s35s37s40s41;s11s23;s11s43;s3s11s25s39s43s44;s2s3s24s25s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s6s50s51s52;s52;s6s52s53;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s6s10s17s22s53s56s57s58;s6s19s22s55s58s60;s15s17s56s57s60;s56s58s62;s17s19s58s60s61s62s63;s58s63s64;s19s64s65;s65s66;s15s17s21s48s62;s62s63s64s68;s54s58s61s65s67;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s75s76s77;s1s74;s27s31s33s49s74s79;s76s78s79;s27s33s35s40s76s79s80s81;s77s78s81;s29s35s37s42s78s81s82s83;s38s83;s31s33s39s40s44s80;s40s42s81s82s84;s81s83s87;s42s72s73s83s84s87s88;s72s83s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.55459"
                           xFract="0.04731062"
                           y3="7.55851"
                           yFract="0.95269882"
                           z3="0.13414"
                           zFract="0.00462531"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.46562"
                           xFract="0.9940558"
                           y3="2.95943"
                           yFract="0.37301604"
                           z3="11.19257"
                           zFract="0.38593337"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78808"
                           xFract="0.99078286"
                           y3="0.93733"
                           yFract="0.11814408"
                           z3="11.05542"
                           zFract="0.38120427"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.83736"
                           xFract="0.32981996"
                           y3="2.65363"
                           yFract="0.33447203"
                           z3="11.75618"
                           zFract="0.40536733"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14375"
                           xFract="0.32946601"
                           y3="0.5829"
                           yFract="0.07347058"
                           z3="11.80693"
                           zFract="0.40711725"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21714"
                           xFract="0.65649"
                           y3="2.32859"
                           yFract="0.29350294"
                           z3="12.52876"
                           zFract="0.43200682"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.47346"
                           xFract="0.63847559"
                           y3="0.37168"
                           yFract="0.04684774"
                           z3="12.48697"
                           zFract="0.43056585"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.87397"
                           xFract="0.96272146"
                           y3="0.09607"
                           yFract="0.01210897"
                           z3="13.24852"
                           zFract="0.45682502"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.83616"
                           xFract="0.31162189"
                           y3="1.60789"
                           yFract="0.20266361"
                           z3="14.00558"
                           zFract="0.48292937"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.46811"
                           xFract="0.3042128"
                           y3="3.68009"
                           yFract="0.46385033"
                           z3="13.94614"
                           zFract="0.4808798"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2361"
                           xFract="0.63724736"
                           y3="1.3179"
                           yFract="0.16611234"
                           z3="14.75567"
                           zFract="0.50879338"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.83752"
                           xFract="0.62545183"
                           y3="3.39621"
                           yFract="0.42806919"
                           z3="14.66102"
                           zFract="0.50552973"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.60672"
                           xFract="0.95714851"
                           y3="1.04877"
                           yFract="0.13219033"
                           z3="15.45578"
                           zFract="0.53293402"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.29867"
                           xFract="0.97432841"
                           y3="2.9506"
                           yFract="0.37190308"
                           z3="15.42411"
                           zFract="0.531842"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.95155"
                           xFract="0.29962141"
                           y3="0.64348"
                           yFract="0.08110628"
                           z3="16.15101"
                           zFract="0.55690639"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.57266"
                           xFract="0.29888694"
                           y3="2.63621"
                           yFract="0.33227635"
                           z3="16.19335"
                           zFract="0.55836633"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.48045"
                           xFract="0.96569488"
                           y3="2.03411"
                           yFract="0.25638574"
                           z3="13.3350"
                           zFract="0.45980695"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.74402"
                           xFract="0.05027203"
                           y3="1.63742"
                           yFract="0.20638566"
                           z3="0.17035"
                           zFract="0.00587387"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.76884"
                           xFract="0.37183019"
                           y3="3.37783"
                           yFract="0.42575252"
                           z3="0.73828"
                           zFract="0.02545679"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2605"
                           xFract="0.38424982"
                           y3="1.40733"
                           yFract="0.17738438"
                           z3="0.55754"
                           zFract="0.01922465"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.0930"
                           xFract="0.69172412"
                           y3="3.05187"
                           yFract="0.38466747"
                           z3="1.34317"
                           zFract="0.04631413"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.47589"
                           xFract="0.69514673"
                           y3="1.03738"
                           yFract="0.1307547"
                           z3="1.3004"
                           zFract="0.04483937"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.42014"
                           xFract="0.03548913"
                           y3="2.6121"
                           yFract="0.32923745"
                           z3="2.19918"
                           zFract="0.07583039"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.80578"
                           xFract="0.01659988"
                           y3="0.82225"
                           yFract="0.10363902"
                           z3="2.15905"
                           zFract="0.07444666"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.82965"
                           xFract="0.34273759"
                           y3="2.51608"
                           yFract="0.31713478"
                           z3="2.79959"
                           zFract="0.09653325"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.2941"
                           xFract="0.35129976"
                           y3="0.55051"
                           yFract="0.06938804"
                           z3="2.75668"
                           zFract="0.09505367"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.28984"
                           xFract="0.66397988"
                           y3="2.34335"
                           yFract="0.29536334"
                           z3="3.63093"
                           zFract="0.12519887"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.68599"
                           xFract="0.68324765"
                           y3="0.18796"
                           yFract="0.02369108"
                           z3="3.61192"
                           zFract="0.12454338"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.64076"
                           xFract="0.99953585"
                           y3="1.89484"
                           yFract="0.2388317"
                           z3="4.38242"
                           zFract="0.15111115"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.45793"
                           xFract="0.99744094"
                           y3="7.81542"
                           yFract="0.98508058"
                           z3="4.36835"
                           zFract="0.150626"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.11073"
                           xFract="0.35398331"
                           y3="1.52406"
                           yFract="0.19209741"
                           z3="5.0018"
                           zFract="0.17246812"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.69428"
                           xFract="0.34301904"
                           y3="3.57224"
                           yFract="0.45025657"
                           z3="5.13988"
                           zFract="0.17722929"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.5002"
                           xFract="0.66736212"
                           y3="1.3427"
                           yFract="0.16923821"
                           z3="5.80824"
                           zFract="0.20027515"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.07117"
                           xFract="0.66555289"
                           y3="3.28468"
                           yFract="0.41401159"
                           z3="5.88329"
                           zFract="0.20286297"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.30476"
                           xFract="0.6175802"
                           y3="0.37229"
                           yFract="0.04692462"
                           z3="16.86205"
                           zFract="0.58142391"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.95203"
                           xFract="0.62917975"
                           y3="2.27474"
                           yFract="0.28671552"
                           z3="16.87048"
                           zFract="0.58171459"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.34324"
                           xFract="0.05218149"
                           y3="3.57712"
                           yFract="0.45087167"
                           z3="0.07977"
                           zFract="0.00275057"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
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                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
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                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;s13s16s17;s17s18;s14;s14s15s16s20;s6s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26;s26s31;s27s28s30s31;s28s31s32s33;s29s33;s30s33s34s35;s35;;s33s34s36;s35s39;s24s25s35s36s39s40;s24s35s37s40s41;s11s23;s11s43;s3s11s25s39s43s44;s2s3s24s25s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s6s50s51s52;s52;s6s52s53;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s6s10s17s22s53s56s57s58;s6s19s22s55s58s60;s15s17s56s57s60;s56s58s62;s17s19s58s60s61s62s63;s58s63s64;s19s64s65;s65s66;s15s17s21s48s62;s62s63s64s68;s54s58s61s65s67;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s75s76s77;s1s74s76;s27s31s33s49s74s79;s76s78s79;s27s29s33s35s40s76s79s80s81;s77s78;s29s35s37s42s78s81s82s83;s38s83;s31s33s39s40s44s80;s40s42s81s82s84;s81s83s87;s42s72s73s83s84s87s88;s72s83s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.81">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.54643"
                           xFract="0.04639061"
                           y3="7.55764"
                           yFract="0.95258916"
                           z3="0.13534"
                           zFract="0.00466669"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.47014"
                           xFract="0.9956758"
                           y3="2.9489"
                           yFract="0.3716888"
                           z3="11.19793"
                           zFract="0.38611819"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78451"
                           xFract="0.99126865"
                           y3="0.92814"
                           yFract="0.11698574"
                           z3="11.06543"
                           zFract="0.38154943"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.82699"
                           xFract="0.32860081"
                           y3="2.65302"
                           yFract="0.33439514"
                           z3="11.75655"
                           zFract="0.40538009"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14307"
                           xFract="0.32975815"
                           y3="0.57917"
                           yFract="0.07300044"
                           z3="11.81092"
                           zFract="0.40725483"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21504"
                           xFract="0.65609049"
                           y3="2.32998"
                           yFract="0.29367814"
                           z3="12.53644"
                           zFract="0.43227164"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.47183"
                           xFract="0.63810892"
                           y3="0.37332"
                           yFract="0.04705445"
                           z3="12.48365"
                           zFract="0.43045138"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.87603"
                           xFract="0.96183038"
                           y3="0.10743"
                           yFract="0.01354082"
                           z3="13.25586"
                           zFract="0.45707811"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.83522"
                           xFract="0.31117506"
                           y3="1.61117"
                           yFract="0.20307703"
                           z3="14.00213"
                           zFract="0.48281041"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.46331"
                           xFract="0.30461727"
                           y3="3.6702"
                           yFract="0.46260377"
                           z3="13.94634"
                           zFract="0.4808867"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23255"
                           xFract="0.63697029"
                           y3="1.3163"
                           yFract="0.16591067"
                           z3="14.76345"
                           zFract="0.50906164"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.83349"
                           xFract="0.62470609"
                           y3="3.39867"
                           yFract="0.42837926"
                           z3="14.66832"
                           zFract="0.50578144"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.61064"
                           xFract="0.95699434"
                           y3="1.0551"
                           yFract="0.13298818"
                           z3="15.46887"
                           zFract="0.53338538"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.30006"
                           xFract="0.97434277"
                           y3="2.95216"
                           yFract="0.3720997"
                           z3="15.42863"
                           zFract="0.53199785"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.95833"
                           xFract="0.30080357"
                           y3="0.64006"
                           yFract="0.08067521"
                           z3="16.14706"
                           zFract="0.55677019"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.56815"
                           xFract="0.29812326"
                           y3="2.63826"
                           yFract="0.33253474"
                           z3="16.19071"
                           zFract="0.55827529"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.47467"
                           xFract="0.96437808"
                           y3="2.04009"
                           yFract="0.25713948"
                           z3="13.34201"
                           zFract="0.46004867"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.7365"
                           xFract="0.04920822"
                           y3="1.63876"
                           yFract="0.20655456"
                           z3="0.17278"
                           zFract="0.00595766"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.76231"
                           xFract="0.3707747"
                           y3="3.3803"
                           yFract="0.42606384"
                           z3="0.73925"
                           zFract="0.02549024"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2529"
                           xFract="0.38373475"
                           y3="1.40313"
                           yFract="0.176855"
                           z3="0.56494"
                           zFract="0.01947982"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.09059"
                           xFract="0.69145473"
                           y3="3.05159"
                           yFract="0.38463218"
                           z3="1.34822"
                           zFract="0.04648826"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.4794"
                           xFract="0.69536744"
                           y3="1.03949"
                           yFract="0.13102065"
                           z3="1.29994"
                           zFract="0.04482351"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.42592"
                           xFract="0.0361253"
                           y3="2.61287"
                           yFract="0.32933451"
                           z3="2.20105"
                           zFract="0.07589487"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.81407"
                           xFract="0.01765997"
                           y3="0.82189"
                           yFract="0.10359365"
                           z3="2.1534"
                           zFract="0.07425184"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.82817"
                           xFract="0.34245499"
                           y3="2.51707"
                           yFract="0.31725957"
                           z3="2.80496"
                           zFract="0.09671842"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.29193"
                           xFract="0.35098942"
                           y3="0.55093"
                           yFract="0.06944098"
                           z3="2.76508"
                           zFract="0.09534331"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.29761"
                           xFract="0.66395632"
                           y3="2.3531"
                           yFract="0.29659226"
                           z3="3.62981"
                           zFract="0.12516025"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.69446"
                           xFract="0.68471011"
                           y3="0.18383"
                           yFract="0.02317052"
                           z3="3.61194"
                           zFract="0.12454407"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.54407"
                           xFract="0.0001716"
                           y3="1.88939"
                           yFract="0.23814477"
                           z3="4.38352"
                           zFract="0.15114908"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="14.45912"
                           xFract="0.99782587"
                           y3="7.81306"
                           yFract="0.98478311"
                           z3="4.37693"
                           zFract="0.15092185"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.1125"
                           xFract="0.35485934"
                           y3="1.51754"
                           yFract="0.1912756"
                           z3="4.99381"
                           zFract="0.17219262"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.69706"
                           xFract="0.34296608"
                           y3="3.57617"
                           yFract="0.45075192"
                           z3="5.14251"
                           zFract="0.17731997"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.50999"
                           xFract="0.66806597"
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                     <bond atomRefs2="a80 a86" order="S"/>
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                     <bond atomRefs2="a81 a88" order="S"/>
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                     <bond atomRefs2="a82 a84" order="S"/>
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                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
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                     <bond atomRefs2="a84 a87" order="S"/>
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                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
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                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
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                     <bond atomRefs2="a88 a89" order="S"/>
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                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.5385"
                           xFract="0.04537801"
                           y3="7.55797"
                           yFract="0.95263075"
                           z3="0.13578"
                           zFract="0.00468186"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.4742"
                           xFract="0.99729242"
                           y3="2.93784"
                           yFract="0.37029477"
                           z3="11.20252"
                           zFract="0.38627646"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78176"
                           xFract="0.99178613"
                           y3="0.91964"
                           yFract="0.11591437"
                           z3="11.0755"
                           zFract="0.38189666"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.8161"
                           xFract="0.32735676"
                           y3="2.65202"
                           yFract="0.3342691"
                           z3="11.75733"
                           zFract="0.40540698"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14196"
                           xFract="0.3298913"
                           y3="0.57649"
                           yFract="0.07266265"
                           z3="11.81473"
                           zFract="0.4073862"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21201"
                           xFract="0.65559328"
                           y3="2.3312"
                           yFract="0.29383192"
                           z3="12.5439"
                           zFract="0.43252887"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.47083"
                           xFract="0.63783417"
                           y3="0.37482"
                           yFract="0.04724351"
                           z3="12.48096"
                           zFract="0.43035862"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.87818"
                           xFract="0.96103209"
                           y3="0.11798"
                           yFract="0.01487058"
                           z3="13.2634"
                           zFract="0.4573381"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.83419"
                           xFract="0.31068889"
                           y3="1.61473"
                           yFract="0.20352574"
                           z3="13.99833"
                           zFract="0.48267938"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.45795"
                           xFract="0.30497174"
                           y3="3.66012"
                           yFract="0.46133325"
                           z3="13.94706"
                           zFract="0.48091152"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22899"
                           xFract="0.63669903"
                           y3="1.31463"
                           yFract="0.16570018"
                           z3="14.77078"
                           zFract="0.50931439"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.8296"
                           xFract="0.62405124"
                           y3="3.4004"
                           yFract="0.42859731"
                           z3="14.67612"
                           zFract="0.5060504"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.61481"
                           xFract="0.95689927"
                           y3="1.06115"
                           yFract="0.13375075"
                           z3="15.48228"
                           zFract="0.53384777"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.30174"
                           xFract="0.9743758"
                           y3="2.95389"
                           yFract="0.37231776"
                           z3="15.43349"
                           zFract="0.53216543"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.96477"
                           xFract="0.30191853"
                           y3="0.63689"
                           yFract="0.08027566"
                           z3="16.14306"
                           zFract="0.55663227"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.56382"
                           xFract="0.2973687"
                           y3="2.64044"
                           yFract="0.33280952"
                           z3="16.18802"
                           zFract="0.55818254"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.46979"
                           xFract="0.96323898"
                           y3="2.04541"
                           yFract="0.25781003"
                           z3="13.34843"
                           zFract="0.46027004"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.7290"
                           xFract="0.04812268"
                           y3="1.64034"
                           yFract="0.20675371"
                           z3="0.17396"
                           zFract="0.00599835"/>
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                           id="a27"
                           x3="5.75582"
                           xFract="0.36972011"
                           y3="3.38281"
                           yFract="0.42638021"
                           z3="0.73963"
                           zFract="0.02550334"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.24458"
                           xFract="0.38317513"
                           y3="1.39849"
                           yFract="0.17627016"
                           z3="0.57233"
                           zFract="0.01973463"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.08855"
                           xFract="0.69118767"
                           y3="3.05174"
                           yFract="0.38465109"
                           z3="1.3533"
                           zFract="0.04666342"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.48341"
                           xFract="0.69562469"
                           y3="1.04185"
                           yFract="0.13131811"
                           z3="1.29991"
                           zFract="0.04482247"/>
                     <atom elementType="Cu"
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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="7.55955"
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                           z3="9.60943"
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                           y3="1.65287"
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                           yFract="0.41666606"
                           z3="10.34862"
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                           y3="1.3223"
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                           xFract="0.998892"
                           y3="2.9263"
                           yFract="0.36884023"
                           z3="11.20629"
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                           y3="0.91191"
                           yFract="0.11494006"
                           z3="11.08559"
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                           y3="2.65064"
                           yFract="0.33409516"
                           z3="11.75849"
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                           yFract="0.0724572"
                           z3="11.81832"
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                           yFract="0.01608185"
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                           y3="1.61856"
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                           z3="13.99421"
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                           y3="3.64991"
                           yFract="0.46004635"
                           z3="13.94833"
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                           y3="1.31291"
                           yFract="0.16548338"
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                           yFract="0.42871579"
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                           yFract="0.37255976"
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                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
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                           x3="5.4708"
                           xFract="0.63757737"
                           y3="0.37733"
                           yFract="0.04755988"
                           z3="12.4776"
                           zFract="0.43024276"/>
                     <atom elementType="Cu"
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                           x3="7.88257"
                           xFract="0.95974006"
                           y3="0.13617"
                           yFract="0.0171633"
                           z3="13.27913"
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                     <atom elementType="Cu"
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                           xFract="0.30960331"
                           y3="1.62263"
                           yFract="0.20452148"
                           z3="13.98979"
                           zFract="0.48238491"/>
                     <atom elementType="Cu"
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                           x3="5.4457"
                           xFract="0.30552501"
                           y3="3.63963"
                           yFract="0.45875063"
                           z3="13.95017"
                           zFract="0.48101876"/>
                     <atom elementType="Cu"
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                           xFract="0.63618826"
                           y3="1.31111"
                           yFract="0.16525651"
                           z3="14.78412"
                           zFract="0.50977437"/>
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                           x3="7.82215"
                           xFract="0.62302229"
                           y3="3.40148"
                           yFract="0.42873344"
                           z3="14.69273"
                           zFract="0.50662313"/>
                     <atom elementType="Cu"
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                           xFract="0.95686198"
                           y3="1.07242"
                           yFract="0.13517125"
                           z3="15.50995"
                           zFract="0.53480187"/>
                     <atom elementType="Cu"
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                           x3="10.30576"
                           xFract="0.97446287"
                           y3="2.95795"
                           yFract="0.37282949"
                           z3="15.44427"
                           zFract="0.53253714"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.9765"
                           xFract="0.3039167"
                           y3="0.63144"
                           yFract="0.07958872"
                           z3="16.1350"
                           zFract="0.55635435"/>
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                           xFract="0.2959244"
                           y3="2.64499"
                           yFract="0.33338301"
                           z3="16.18264"
                           zFract="0.55799703"/>
                     <atom elementType="Cu"
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                           xFract="0.96152235"
                           y3="2.05391"
                           yFract="0.2588814"
                           z3="13.3596"
                           zFract="0.46065519"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.6666669"
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                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           x3="1.71417"
                           xFract="0.04588688"
                           y3="1.64435"
                           yFract="0.20725914"
                           z3="0.17243"
                           zFract="0.0059456"/>
                     <atom elementType="Cu"
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                           xFract="0.36766379"
                           y3="3.38771"
                           yFract="0.42699782"
                           z3="0.73877"
                           zFract="0.02547368"/>
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                           xFract="0.38194459"
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                           yFract="0.17494166"
                           z3="0.58714"
                           zFract="0.0202453"/>
                     <atom elementType="Cu"
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                           xFract="0.69064878"
                           y3="3.05341"
                           yFract="0.38486158"
                           z3="1.36334"
                           zFract="0.04700961"/>
                     <atom elementType="Cu"
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                           xFract="0.69621736"
                           y3="1.04724"
                           yFract="0.13199748"
                           z3="1.30113"
                           zFract="0.04486454"/>
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                           xFract="0.03652793"
                           y3="2.62813"
                           yFract="0.33125793"
                           z3="2.20608"
                           zFract="0.07606831"/>
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                           xFract="0.02056241"
                           y3="0.81727"
                           yFract="0.10301133"
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                           zFract="0.07388082"/>
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                           xFract="0.34247226"
                           y3="2.51696"
                           yFract="0.3172457"
                           z3="2.8248"
                           zFract="0.09740253"/>
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                           xFract="0.35119995"
                           y3="0.5424"
                           yFract="0.06836583"
                           z3="2.79375"
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                           xFract="0.66425435"
                           y3="2.37557"
                           yFract="0.29942445"
                           z3="3.62502"
                           zFract="0.12499508"/>
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                           xFract="0.68861261"
                           y3="0.17413"
                           yFract="0.0219479"
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                           xFract="0.00262153"
                           y3="1.86987"
                           yFract="0.23568441"
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                           xFract="0.99944116"
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                           yFract="0.98414408"
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                           zFract="0.15181457"/>
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                           xFract="0.35689018"
                           y3="1.49969"
                           yFract="0.18902573"
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                           zFract="0.17152748"/>
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                           xFract="0.3421975"
                           y3="3.58814"
                           yFract="0.45226066"
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                           xFract="0.67031495"
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                           yFract="0.17122339"
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                           zFract="0.19958346"/>
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                           xFract="0.6661766"
                           y3="3.28223"
                           yFract="0.41370279"
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                           xFract="0.0000005"
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                           xFract="0.00000048"
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                           zFract="0.25488063"/>
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                           xFract="0.33333257"
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                           yFract="0.33333386"
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                           xFract="0.61558995"
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                           xFract="0.62472032"
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                           xFract="0.98993137"
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                           xFract="-0.00000028"
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                           xFract="0.00000097"
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                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
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                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           xFract="0.00198423"
                           y3="2.90211"
                           yFract="0.36579124"
                           z3="11.2112"
                           zFract="0.38657576"/>
                     <atom elementType="Cu"
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                           xFract="0.99344399"
                           y3="0.89901"
                           yFract="0.1133141"
                           z3="11.10556"
                           zFract="0.38293316"/>
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                           xFract="0.32358241"
                           y3="2.64683"
                           yFract="0.33361493"
                           z3="11.76181"
                           zFract="0.40556146"/>
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                           xFract="0.32936595"
                           y3="0.57467"
                           yFract="0.07243325"
                           z3="11.82482"
                           zFract="0.40773412"/>
                     <atom elementType="Cu"
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                           xFract="0.65350525"
                           y3="2.33372"
                           yFract="0.29414955"
                           z3="12.56451"
                           zFract="0.43323953"/>
                     <atom elementType="Cu"
                           id="a11"
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                           xFract="-0.00000002"
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                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.63759935"
                           y3="0.3783"
                           yFract="0.04768214"
                           z3="12.47698"
                           zFract="0.43022139"/>
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                           xFract="0.95925661"
                           y3="0.14361"
                           yFract="0.01810106"
                           z3="13.28738"
                           zFract="0.45816496"/>
                     <atom elementType="Cu"
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                           xFract="0.30900726"
                           y3="1.6269"
                           yFract="0.20505969"
                           z3="13.98511"
                           zFract="0.48222353"/>
                     <atom elementType="Cu"
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                           xFract="0.30572227"
                           y3="3.62937"
                           yFract="0.45745742"
                           z3="13.95261"
                           zFract="0.4811029"/>
                     <atom elementType="Cu"
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                           xFract="0.63596064"
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                           yFract="0.1650208"
                           z3="14.79019"
                           zFract="0.50998367"/>
                     <atom elementType="Cu"
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                           xFract="0.6226503"
                           y3="3.40076"
                           yFract="0.42864269"
                           z3="14.70128"
                           zFract="0.50691794"/>
                     <atom elementType="Cu"
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                           xFract="0.95691291"
                           y3="1.07761"
                           yFract="0.13582542"
                           z3="15.52418"
                           zFract="0.53529253"/>
                     <atom elementType="Cu"
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                           xFract="0.97449906"
                           y3="2.96031"
                           yFract="0.37312696"
                           z3="15.45021"
                           zFract="0.53274196"/>
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                           xFract="0.30478969"
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                           yFract="0.07930638"
                           z3="16.13095"
                           zFract="0.5562147"/>
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                           xFract="0.29525485"
                           y3="2.64727"
                           yFract="0.33367039"
                           z3="16.18005"
                           zFract="0.55790773"/>
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                           xFract="0.96095031"
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                           yFract="0.25927843"
                           z3="13.36443"
                           zFract="0.46082174"/>
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                           xFract="0.0000"
                           y3="0.0000"
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                           xFract="0.6666669"
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                           yFract="0.29166649"
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                           xFract="0.66666692"
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                           yFract="0.0416661"
                           z3="8.13106"
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                           xFract="0.04473495"
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                           xFract="0.36668404"
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                           z3="0.7376"
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                           xFract="0.38128436"
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                           yFract="0.17420935"
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                           xFract="0.69037046"
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                           yFract="0.38505821"
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                     <atom elementType="Cu"
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                           xFract="0.69653302"
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                           zFract="0.04490833"/>
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                           xFract="0.03618636"
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                           xFract="0.02142183"
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                           yFract="0.10266723"
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                           zFract="0.07383531"/>
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                           y3="2.51589"
                           yFract="0.31711084"
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                           xFract="0.35163566"
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                           xFract="0.68975704"
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                           yFract="0.02165044"
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                           xFract="0.00360671"
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                           xFract="0.35737452"
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                           xFract="0.34175407"
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               </molecule>
               <molecule id="calculation.position.86">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.50932"
                           xFract="0.04036068"
                           y3="7.57199"
                           yFract="0.95439788"
                           z3="0.12899"
                           zFract="0.00444773"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.38732"
                           xFract="0.00345035"
                           y3="2.88964"
                           yFract="0.36421948"
                           z3="11.21229"
                           zFract="0.38661334"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77872"
                           xFract="0.99400517"
                           y3="0.89391"
                           yFract="0.11267128"
                           z3="11.11534"
                           zFract="0.38327039"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.76931"
                           xFract="0.32234369"
                           y3="2.64443"
                           yFract="0.33331243"
                           z3="11.76392"
                           zFract="0.40563421"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13357"
                           xFract="0.32890458"
                           y3="0.5760"
                           yFract="0.07260089"
                           z3="11.82773"
                           zFract="0.40783446"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19031"
                           xFract="0.65261695"
                           y3="2.33414"
                           yFract="0.29420248"
                           z3="12.57069"
                           zFract="0.43345262"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.47338"
                           xFract="0.63772054"
                           y3="0.37907"
                           yFract="0.0477792"
                           z3="12.47709"
                           zFract="0.43022518"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.88682"
                           xFract="0.95888651"
                           y3="0.14984"
                           yFract="0.01888631"
                           z3="13.29591"
                           zFract="0.45845908"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.82904"
                           xFract="0.30837802"
                           y3="1.63134"
                           yFract="0.20561932"
                           z3="13.9802"
                           zFract="0.48205423"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.43179"
                           xFract="0.30586722"
                           y3="3.6192"
                           yFract="0.45617556"
                           z3="13.95565"
                           zFract="0.48120772"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21537"
                           xFract="0.63575613"
                           y3="1.3073"
                           yFract="0.16477628"
                           z3="14.7959"
                           zFract="0.51018056"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.81499"
                           xFract="0.62237199"
                           y3="3.39916"
                           yFract="0.42844102"
                           z3="14.70979"
                           zFract="0.50721138"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.6331"
                           xFract="0.9570052"
                           y3="1.0825"
                           yFract="0.13644177"
                           z3="15.53865"
                           zFract="0.53579148"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.31026"
                           xFract="0.97451746"
                           y3="2.96292"
                           yFract="0.37345593"
                           z3="15.45651"
                           zFract="0.53295919"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.98655"
                           xFract="0.30557327"
                           y3="0.62732"
                           yFract="0.07906942"
                           z3="16.12692"
                           zFract="0.55607574"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.54903"
                           xFract="0.29463165"
                           y3="2.64947"
                           yFract="0.33394769"
                           z3="16.17757"
                           zFract="0.55782221"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.45967"
                           xFract="0.96057146"
                           y3="2.05947"
                           yFract="0.2595822"
                           z3="13.3688"
                           zFract="0.46097242"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.69974"
                           xFract="0.0435583"
                           y3="1.64977"
                           yFract="0.2079423"
                           z3="0.16577"
                           zFract="0.00571595"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.73123"
                           xFract="0.36575061"
                           y3="3.39206"
                           yFract="0.42754611"
                           z3="0.73601"
                           zFract="0.02537852"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20539"
                           xFract="0.38060105"
                           y3="1.37602"
                           yFract="0.17343797"
                           z3="0.60214"
                           zFract="0.02076252"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.08394"
                           xFract="0.69008695"
                           y3="3.05701"
                           yFract="0.38531533"
                           z3="1.37298"
                           zFract="0.04734201"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.50287"
                           xFract="0.69685019"
                           y3="1.05353"
                           yFract="0.1327903"
                           z3="1.30411"
                           zFract="0.04496729"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.45033"
                           xFract="0.03562879"
                           y3="2.64769"
                           yFract="0.33372333"
                           z3="2.20836"
                           zFract="0.07614693"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.84232"
                           xFract="0.02222163"
                           y3="0.81125"
                           yFract="0.10225255"
                           z3="2.14117"
                           zFract="0.07383014"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.83258"
                           xFract="0.34327993"
                           y3="2.51429"
                           yFract="0.31690917"
                           z3="2.84053"
                           zFract="0.09794492"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.28419"
                           xFract="0.35223579"
                           y3="0.52909"
                           yFract="0.0666882"
                           z3="2.81542"
                           zFract="0.09707909"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.32976"
                           xFract="0.66477968"
                           y3="2.38431"
                           yFract="0.30052607"
                           z3="3.62089"
                           zFract="0.12485267"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.73256"
                           xFract="0.69082802"
                           y3="0.16982"
                           yFract="0.02140466"
                           z3="3.60746"
                           zFract="0.12438959"/>
                     <atom elementType="Cu"
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                           x3="1.55199"
                           xFract="0.00467084"
                           y3="1.85447"
                           yFract="0.23374334"
                           z3="4.3947"
                           zFract="0.15153458"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.38096"
                           xFract="0.00089521"
                           y3="7.80617"
                           yFract="0.98391468"
                           z3="4.4193"
                           zFract="0.15238282"/>
                     <atom elementType="Cu"
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                           x3="4.11304"
                           xFract="0.35776856"
                           y3="1.48935"
                           yFract="0.18772245"
                           z3="4.96622"
                           zFract="0.17124128"/>
                     <atom elementType="Cu"
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                           xFract="0.34123157"
                           y3="3.59587"
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                     <atom elementType="Cu"
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                           xFract="0.67184648"
                           y3="1.3620"
                           yFract="0.17167084"
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                     <atom elementType="Cu"
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                           x3="8.0779"
                           xFract="0.6666835"
                           y3="3.28171"
                           yFract="0.41363724"
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                     <atom elementType="Cu"
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                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
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                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
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                           zFract="0.25488063"/>
                     <atom elementType="Cu"
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                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
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                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.26935"
                           xFract="0.61488305"
                           y3="0.35567"
                           yFract="0.04482979"
                           z3="16.91278"
                           zFract="0.58317314"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.91488"
                           xFract="0.62240273"
                           y3="2.29645"
                           yFract="0.28945192"
                           z3="16.91932"
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                     <atom elementType="Cu"
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                           x3="3.35293"
                           xFract="0.05420602"
                           y3="3.56891"
                           yFract="0.44983685"
                           z3="0.05449"
                           zFract="0.00187888"/>
                     <atom elementType="Cu"
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.66698"
                           xFract="0.98710419"
                           y3="6.94922"
                           yFract="0.87590195"
                           z3="11.06001"
                           zFract="0.38136254"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.00052"
                           xFract="0.9916883"
                           y3="4.86277"
                           yFract="0.61291911"
                           z3="11.07641"
                           zFract="0.38192804"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.0175"
                           xFract="0.32016809"
                           y3="6.64421"
                           yFract="0.83745752"
                           z3="11.79809"
                           zFract="0.40681244"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.35295"
                           xFract="0.32568888"
                           y3="4.55081"
                           yFract="0.57359867"
                           z3="11.89827"
                           zFract="0.41026676"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.33622"
                           xFract="0.64244548"
                           y3="6.28795"
                           yFract="0.79255336"
                           z3="12.4601"
                           zFract="0.42963934"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.70648"
                           xFract="0.64708733"
                           y3="4.2459"
                           yFract="0.53516684"
                           z3="12.55947"
                           zFract="0.43306574"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.14631"
                           xFract="0.9717685"
                           y3="4.01413"
                           yFract="0.50595381"
                           z3="13.24693"
                           zFract="0.45677019"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.01407"
                           xFract="0.2931257"
                           y3="5.68345"
                           yFract="0.71636025"
                           z3="14.04999"
                           zFract="0.48446068"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.6536"
                           xFract="0.30955427"
                           y3="7.52853"
                           yFract="0.94892004"
                           z3="13.99235"
                           zFract="0.48247318"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.53192"
                           xFract="0.64157404"
                           y3="5.31153"
                           yFract="0.66948226"
                           z3="14.70547"
                           zFract="0.50706242"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.15174"
                           xFract="0.64886299"
                           y3="7.22311"
                           yFract="0.91042393"
                           z3="14.70028"
                           zFract="0.50688346"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="11.89683"
                           xFract="0.97336426"
                           y3="4.9175"
                           yFract="0.61981746"
                           z3="15.7473"
                           zFract="0.54298598"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="13.47521"
                           xFract="0.96855473"
                           y3="6.89831"
                           yFract="0.86948509"
                           z3="15.67107"
                           zFract="0.54035748"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.27699"
                           xFract="0.30645049"
                           y3="4.64857"
                           yFract="0.58592066"
                           z3="16.15806"
                           zFract="0.55714948"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.74757"
                           xFract="0.28083904"
                           y3="6.70365"
                           yFract="0.84494952"
                           z3="16.22125"
                           zFract="0.55932835"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="12.79429"
                           xFract="0.97284895"
                           y3="6.02177"
                           yFract="0.75900318"
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                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a76 a79" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s5s6;s3s6s8;s4s5s7s8;s3s6;s5s8s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;s13s16s17;s17s18;s14;s14s15s16s20;s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26;s26s31;s27s28s31;s28s31s32s33;s29s33;s30s33s34;s31s32;;s33s34s36s37;s35s39;s24s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s43;s3s11s25s43s44;s2s3s24s25s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s10s15s56;s52s53s55s56;s2s51;s4s10s17s22s53s56s57s58;s19s22s55s58s60;s15s17s56s57s60;s56s58s62;s17s19s58s60s61s62s63;s58s63s64;s19s64s65;s65s66;s15s17s21s48s62;s62s63s68;s54s55s58s61s65s67;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s75s76s77;s1s38s74s76;s27s31s33s49s74s79;s38s75s76s79;s27s29s33s35s40s76s79s80s81;s77s78;s29s35s42s78s81s82s83;s38s40s79s80;s31s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s85;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.87">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.50272"
                           xFract="0.03887707"
                           y3="7.57862"
                           yFract="0.95523355"
                           z3="0.12507"
                           zFract="0.00431257"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.38833"
                           xFract="0.0048456"
                           y3="2.87704"
                           yFract="0.36263134"
                           z3="11.21244"
                           zFract="0.38661851"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77978"
                           xFract="0.99455555"
                           y3="0.88975"
                           yFract="0.11214694"
                           z3="11.12492"
                           zFract="0.38360072"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.75729"
                           xFract="0.32112849"
                           y3="2.64176"
                           yFract="0.33297589"
                           z3="11.76627"
                           zFract="0.40571524"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13061"
                           xFract="0.32831921"
                           y3="0.57818"
                           yFract="0.07287566"
                           z3="11.83041"
                           zFract="0.40792687"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18256"
                           xFract="0.65163868"
                           y3="2.33435"
                           yFract="0.29422895"
                           z3="12.57648"
                           zFract="0.43365227"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.47562"
                           xFract="0.63794171"
                           y3="0.37962"
                           yFract="0.04784852"
                           z3="12.47791"
                           zFract="0.43025345"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.88882"
                           xFract="0.95863337"
                           y3="0.1548"
                           yFract="0.01951149"
                           z3="13.30475"
                           zFract="0.4587639"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.82744"
                           xFract="0.30771759"
                           y3="1.63593"
                           yFract="0.20619786"
                           z3="13.9751"
                           zFract="0.48187838"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.42438"
                           xFract="0.30596247"
                           y3="3.60918"
                           yFract="0.45491261"
                           z3="13.95929"
                           zFract="0.48133323"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2123"
                           xFract="0.63558068"
                           y3="1.30528"
                           yFract="0.16452167"
                           z3="14.8013"
                           zFract="0.51036675"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.81146"
                           xFract="0.62218914"
                           y3="3.39665"
                           yFract="0.42812465"
                           z3="14.71813"
                           zFract="0.50749895"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.63789"
                           xFract="0.95713392"
                           y3="1.08709"
                           yFract="0.13702031"
                           z3="15.55334"
                           zFract="0.53629801"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.31254"
                           xFract="0.97451165"
                           y3="2.96577"
                           yFract="0.37381515"
                           z3="15.46319"
                           zFract="0.53318952"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.9909"
                           xFract="0.30626274"
                           y3="0.62581"
                           yFract="0.0788791"
                           z3="16.12292"
                           zFract="0.55593781"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.54614"
                           xFract="0.29406501"
                           y3="2.65155"
                           yFract="0.33420986"
                           z3="16.17526"
                           zFract="0.55774256"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.45948"
                           xFract="0.9603796"
                           y3="2.06114"
                           yFract="0.25979269"
                           z3="13.37275"
                           zFract="0.46110862"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.69272"
                           xFract="0.04236061"
                           y3="1.65305"
                           yFract="0.20835572"
                           z3="0.16064"
                           zFract="0.00553906"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.72564"
                           xFract="0.36487675"
                           y3="3.39388"
                           yFract="0.42777551"
                           z3="0.73404"
                           zFract="0.02531059"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19446"
                           xFract="0.37989456"
                           y3="1.36964"
                           yFract="0.17263381"
                           z3="0.60978"
                           zFract="0.02102595"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.08364"
                           xFract="0.6897958"
                           y3="3.05953"
                           yFract="0.38563296"
                           z3="1.37756"
                           zFract="0.04749994"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.5082"
                           xFract="0.69715853"
                           y3="1.0570"
                           yFract="0.13322767"
                           z3="1.30626"
                           zFract="0.04504143"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.45402"
                           xFract="0.03487549"
                           y3="2.65968"
                           yFract="0.33523459"
                           z3="2.2090"
                           zFract="0.076169"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.84518"
                           xFract="0.02295699"
                           y3="0.80746"
                           yFract="0.10177485"
                           z3="2.1422"
                           zFract="0.07386565"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.83617"
                           xFract="0.34393403"
                           y3="2.5122"
                           yFract="0.31664574"
                           z3="2.84895"
                           zFract="0.09823525"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.28322"
                           xFract="0.3529862"
                           y3="0.52046"
                           yFract="0.06560045"
                           z3="2.82689"
                           zFract="0.09747459"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.33468"
                           xFract="0.66515033"
                           y3="2.38666"
                           yFract="0.30082227"
                           z3="3.61865"
                           zFract="0.12477544"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.73939"
                           xFract="0.69182881"
                           y3="0.16826"
                           yFract="0.02120803"
                           z3="3.60557"
                           zFract="0.12432442"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.55443"
                           xFract="0.00581212"
                           y3="1.84614"
                           yFract="0.2326934"
                           z3="4.39791"
                           zFract="0.15164526"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.3873"
                           xFract="0.00172759"
                           y3="7.80568"
                           yFract="0.98385292"
                           z3="4.42709"
                           zFract="0.15265143"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.11171"
                           xFract="0.3580752"
                           y3="1.48468"
                           yFract="0.18713382"
                           z3="4.96361"
                           zFract="0.17115129"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.69727"
                           xFract="0.34063753"
                           y3="3.59952"
                           yFract="0.45369503"
                           z3="5.15462"
                           zFract="0.17773754"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.55893"
                           xFract="0.67259536"
                           y3="1.36273"
                           yFract="0.17176286"
                           z3="5.77948"
                           zFract="0.19928347"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.08035"
                           xFract="0.66698103"
                           y3="3.28176"
                           yFract="0.41364354"
                           z3="5.86809"
                           zFract="0.20233885"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.2653"
                           xFract="0.61459868"
                           y3="0.35353"
                           yFract="0.04456005"
                           z3="16.92081"
                           zFract="0.58345003"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.9092"
                           xFract="0.62122634"
                           y3="2.30116"
                           yFract="0.29004558"
                           z3="16.92655"
                           zFract="0.58364795"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.35394"
                           xFract="0.05427025"
                           y3="3.56951"
                           yFract="0.44991248"
                           z3="0.05064"
                           zFract="0.00174613"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.65788"
                           xFract="0.98581299"
                           y3="6.95088"
                           yFract="0.87611119"
                           z3="11.06113"
                           zFract="0.38140116"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.0028"
                           xFract="0.99102102"
                           y3="4.87218"
                           yFract="0.61410518"
                           z3="11.08491"
                           zFract="0.38222113"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.02058"
                           xFract="0.32084895"
                           y3="6.64123"
                           yFract="0.83708191"
                           z3="11.79419"
                           zFract="0.40667796"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.35328"
                           xFract="0.32606944"
                           y3="4.54744"
                           yFract="0.57317391"
                           z3="11.90157"
                           zFract="0.41038055"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.33565"
                           xFract="0.64295993"
                           y3="6.28215"
                           yFract="0.79182231"
                           z3="12.45633"
                           zFract="0.42950935"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
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                     <bond atomRefs2="a74 a80" order="S"/>
                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a74 a79" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a76 a79" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s5s6;s3s6s8;s4s5s7s8;s3s6;s5s8s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;s13s16s17;s17s18;s14;s14s15s16s20;s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26;s26s31;s27s28s31;s28s31s32s33;s29s33;s30s33s34;s31s32s34;;s33s34s36s37;s35s39;s24s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s43;s3s11s25s43s44;s2s3s24s25s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s10s15s56;s52s53s55s56;s2s51;s4s10s17s22s53s56s57s58;s19s22s55s58s60;s15s17s56s57s60;s56s58s62;s17s19s58s60s61s62s63;s58s63s64;s19s64s65;s65s66;s15s17s21s48s62;s62s63s68;s54s55s58s61s65s67;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s75s76s77;s1s38s74s76;s27s31s33s49s74s79;s38s75s76s79;s27s29s33s35s40s76s79s80s81;s77s78;s29s35s42s78s81s82s83;s38s40s79s80;s31s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s85;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.88">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.49642"
                           xFract="0.03731555"
                           y3="7.58639"
                           yFract="0.9562129"
                           z3="0.12029"
                           zFract="0.00414774"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.38864"
                           xFract="0.00615238"
                           y3="2.86446"
                           yFract="0.36104572"
                           z3="11.21166"
                           zFract="0.38659162"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78149"
                           xFract="0.99509041"
                           y3="0.88654"
                           yFract="0.11174234"
                           z3="11.13424"
                           zFract="0.38392208"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.74535"
                           xFract="0.31994737"
                           y3="2.63885"
                           yFract="0.33260911"
                           z3="11.76885"
                           zFract="0.40580421"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12737"
                           xFract="0.32762162"
                           y3="0.58113"
                           yFract="0.07324749"
                           z3="11.83288"
                           zFract="0.40801204"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17396"
                           xFract="0.65057762"
                           y3="2.33434"
                           yFract="0.29422769"
                           z3="12.58188"
                           zFract="0.43383846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.47845"
                           xFract="0.63825894"
                           y3="0.37994"
                           yFract="0.04788885"
                           z3="12.47946"
                           zFract="0.4303069"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.8907"
                           xFract="0.9584985"
                           y3="0.15844"
                           yFract="0.01997029"
                           z3="13.31391"
                           zFract="0.45907975"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.82568"
                           xFract="0.30702733"
                           y3="1.64062"
                           yFract="0.206789"
                           z3="13.96985"
                           zFract="0.48169735"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.41675"
                           xFract="0.30600737"
                           y3="3.59939"
                           yFract="0.45367865"
                           z3="13.96352"
                           zFract="0.48147909"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20943"
                           xFract="0.63543799"
                           y3="1.30318"
                           yFract="0.16425698"
                           z3="14.80641"
                           zFract="0.51054295"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.80795"
                           xFract="0.62210254"
                           y3="3.39321"
                           yFract="0.42769106"
                           z3="14.72616"
                           zFract="0.50777584"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.64272"
                           xFract="0.95729682"
                           y3="1.09139"
                           yFract="0.13756229"
                           z3="15.56825"
                           zFract="0.53681212"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.31474"
                           xFract="0.97447176"
                           y3="2.96886"
                           yFract="0.37420463"
                           z3="15.47022"
                           zFract="0.53343193"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.99481"
                           xFract="0.30685855"
                           y3="0.62469"
                           yFract="0.07873793"
                           z3="16.11897"
                           zFract="0.55580161"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.54364"
                           xFract="0.29356468"
                           y3="2.65345"
                           yFract="0.33444934"
                           z3="16.17316"
                           zFract="0.55767015"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.46018"
                           xFract="0.96036925"
                           y3="2.0621"
                           yFract="0.25991369"
                           z3="13.37633"
                           zFract="0.46123206"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.68582"
                           xFract="0.04113641"
                           y3="1.65674"
                           yFract="0.20882082"
                           z3="0.15441"
                           zFract="0.00532424"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.72034"
                           xFract="0.36406895"
                           y3="3.3954"
                           yFract="0.42796709"
                           z3="0.73173"
                           zFract="0.02523094"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18322"
                           xFract="0.37916995"
                           y3="1.36306"
                           yFract="0.17180445"
                           z3="0.61755"
                           zFract="0.02129387"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.08367"
                           xFract="0.68949801"
                           y3="3.06252"
                           yFract="0.38600983"
                           z3="1.38192"
                           zFract="0.04765028"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.51356"
                           xFract="0.69744638"
                           y3="1.06071"
                           yFract="0.13369529"
                           z3="1.30884"
                           zFract="0.04513039"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.45725"
                           xFract="0.03394841"
                           y3="2.67283"
                           yFract="0.33689206"
                           z3="2.20925"
                           zFract="0.07617762"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.84715"
                           xFract="0.02362782"
                           y3="0.80322"
                           yFract="0.10124042"
                           z3="2.14438"
                           zFract="0.07394082"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.84071"
                           xFract="0.34475587"
                           y3="2.50961"
                           yFract="0.31631928"
                           z3="2.85762"
                           zFract="0.0985342"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.28239"
                           xFract="0.35387086"
                           y3="0.51067"
                           yFract="0.06436648"
                           z3="2.83869"
                           zFract="0.09788147"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.33905"
                           xFract="0.66559321"
                           y3="2.38762"
                           yFract="0.30094327"
                           z3="3.61634"
                           zFract="0.12469578"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.74599"
                           xFract="0.69276489"
                           y3="0.16706"
                           yFract="0.02105678"
                           z3="3.60336"
                           zFract="0.12424822"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.55716"
                           xFract="0.0070235"
                           y3="1.83747"
                           yFract="0.23160061"
                           z3="4.40136"
                           zFract="0.15176422"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.39439"
                           xFract="0.00262839"
                           y3="7.80543"
                           yFract="0.9838214"
                           z3="4.43448"
                           zFract="0.15290624"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.10998"
                           xFract="0.35829817"
                           y3="1.48035"
                           yFract="0.18658806"
                           z3="4.9621"
                           zFract="0.17109922"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.69478"
                           xFract="0.33998214"
                           y3="3.60297"
                           yFract="0.45412988"
                           z3="5.15603"
                           zFract="0.17778616"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.56487"
                           xFract="0.6733249"
                           y3="1.36277"
                           yFract="0.1717679"
                           z3="5.77779"
                           zFract="0.1992252"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.08321"
                           xFract="0.66730398"
                           y3="3.28206"
                           yFract="0.41368136"
                           z3="5.86672"
                           zFract="0.20229161"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.26189"
                           xFract="0.61435805"
                           y3="0.35174"
                           yFract="0.04433444"
                           z3="16.92874"
                           zFract="0.58372346"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.90363"
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                     <bond atomRefs2="a80 a85" order="S"/>
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                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
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                     <bond atomRefs2="a83 a84" order="S"/>
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                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
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                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
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                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
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                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.89">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.49043"
                           xFract="0.03568745"
                           y3="7.5952"
                           yFract="0.95732334"
                           z3="0.11469"
                           zFract="0.00395465"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.3882"
                           xFract="0.00735343"
                           y3="2.85201"
                           yFract="0.35947648"
                           z3="11.20992"
                           zFract="0.38653162"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78377"
                           xFract="0.99560087"
                           y3="0.88427"
                           yFract="0.11145622"
                           z3="11.14327"
                           zFract="0.38423345"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.73358"
                           xFract="0.31880842"
                           y3="2.63573"
                           yFract="0.33221585"
                           z3="11.7716"
                           zFract="0.40589903"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1239"
                           xFract="0.32683109"
                           y3="0.58472"
                           yFract="0.07369998"
                           z3="11.83515"
                           zFract="0.40809031"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16459"
                           xFract="0.64943961"
                           y3="2.33415"
                           yFract="0.29420374"
                           z3="12.58689"
                           zFract="0.43401122"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.48184"
                           xFract="0.63867054"
                           y3="0.38001"
                           yFract="0.04789768"
                           z3="12.48172"
                           zFract="0.43038483"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.89243"
                           xFract="0.95847923"
                           y3="0.16075"
                           yFract="0.02026145"
                           z3="13.32341"
                           zFract="0.45940732"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.82377"
                           xFract="0.30631147"
                           y3="1.64538"
                           yFract="0.20738897"
                           z3="13.9645"
                           zFract="0.48151288"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.4090"
                           xFract="0.30600618"
                           y3="3.58991"
                           yFract="0.45248376"
                           z3="13.96831"
                           zFract="0.48164425"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20678"
                           xFract="0.63532954"
                           y3="1.30101"
                           yFract="0.16398347"
                           z3="14.81128"
                           zFract="0.51071088"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.80444"
                           xFract="0.62211274"
                           y3="3.38881"
                           yFract="0.42713647"
                           z3="14.73375"
                           zFract="0.50803755"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.64755"
                           xFract="0.95748997"
                           y3="1.09539"
                           yFract="0.13806647"
                           z3="15.58335"
                           zFract="0.53733279"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.31681"
                           xFract="0.97439061"
                           y3="2.9722"
                           yFract="0.37462561"
                           z3="15.47761"
                           zFract="0.53368674"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.99828"
                           xFract="0.30735868"
                           y3="0.62398"
                           yFract="0.07864844"
                           z3="16.11511"
                           zFract="0.55566852"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.54153"
                           xFract="0.2931347"
                           y3="2.65513"
                           yFract="0.33466109"
                           z3="16.17132"
                           zFract="0.5576067"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.46171"
                           xFract="0.960534"
                           y3="2.06234"
                           yFract="0.25994394"
                           z3="13.37958"
                           zFract="0.46134413"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.67905"
                           xFract="0.03988792"
                           y3="1.66083"
                           yFract="0.20933633"
                           z3="0.14718"
                           zFract="0.00507494"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.71536"
                           xFract="0.36333495"
                           y3="3.39658"
                           yFract="0.42811583"
                           z3="0.72914"
                           zFract="0.02514163"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17172"
                           xFract="0.37842835"
                           y3="1.35633"
                           yFract="0.17095618"
                           z3="0.62549"
                           zFract="0.02156765"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.08402"
                           xFract="0.68919335"
                           y3="3.06597"
                           yFract="0.38644468"
                           z3="1.38604"
                           zFract="0.04779234"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.51889"
                           xFract="0.69770732"
                           y3="1.06465"
                           yFract="0.1341919"
                           z3="1.31187"
                           zFract="0.04523487"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.45998"
                           xFract="0.03286883"
                           y3="2.68688"
                           yFract="0.33866296"
                           z3="2.20904"
                           zFract="0.07617038"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.84826"
                           xFract="0.02422975"
                           y3="0.79861"
                           yFract="0.10065936"
                           z3="2.14765"
                           zFract="0.07405357"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.84622"
                           xFract="0.3457459"
                           y3="2.50654"
                           yFract="0.31593233"
                           z3="2.86648"
                           zFract="0.0988397"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.28169"
                           xFract="0.35487141"
                           y3="0.49989"
                           yFract="0.06300774"
                           z3="2.85078"
                           zFract="0.09829835"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.3429"
                           xFract="0.66611505"
                           y3="2.38716"
                           yFract="0.30088529"
                           z3="3.6140"
                           zFract="0.1246151"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.75235"
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                     <bond atomRefs2="a93 a94" order="S"/>
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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               </molecule>
               <molecule id="calculation.position.90">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.48476"
                           xFract="0.03400611"
                           y3="7.60493"
                           yFract="0.95854974"
                           z3="0.10833"
                           zFract="0.00373535"/>
                     <atom elementType="Cu"
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                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
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                     <atom elementType="Cu"
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                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
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                           x3="2.38701"
                           xFract="0.00843564"
                           y3="2.83982"
                           yFract="0.35794001"
                           z3="11.20725"
                           zFract="0.38643956"/>
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                           xFract="0.99607808"
                           y3="0.88293"
                           yFract="0.11128733"
                           z3="11.15197"
                           zFract="0.38453344"/>
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                           y3="2.63246"
                           yFract="0.33180369"
                           z3="11.7745"
                           zFract="0.40599902"/>
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                           xFract="0.3259669"
                           y3="0.58882"
                           yFract="0.07421676"
                           z3="11.83722"
                           zFract="0.40816169"/>
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                           y3="2.33377"
                           yFract="0.29415585"
                           z3="12.5915"
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                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           y3="0.37982"
                           yFract="0.04787373"
                           z3="12.48467"
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                           y3="0.16169"
                           yFract="0.02037993"
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                           y3="1.65016"
                           yFract="0.20799145"
                           z3="13.95911"
                           zFract="0.48132702"/>
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                           xFract="0.30596173"
                           y3="3.58081"
                           yFract="0.45133676"
                           z3="13.97364"
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                           xFract="0.63526171"
                           y3="1.29878"
                           yFract="0.16370239"
                           z3="14.81594"
                           zFract="0.51087156"/>
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                           xFract="0.6222175"
                           y3="3.38346"
                           yFract="0.42646214"
                           z3="14.74078"
                           zFract="0.50827995"/>
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                           y3="1.09909"
                           yFract="0.13853282"
                           z3="15.59861"
                           zFract="0.53785897"/>
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                           x3="10.31868"
                           xFract="0.97426157"
                           y3="2.97577"
                           yFract="0.37507558"
                           z3="15.48533"
                           zFract="0.53395294"/>
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                           xFract="0.30776335"
                           y3="0.62369"
                           yFract="0.07861189"
                           z3="16.11137"
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                           y3="2.65652"
                           yFract="0.33483629"
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                           y3="2.06191"
                           yFract="0.25988974"
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                           zFract="0.46144585"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.30585662"/>
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                     <atomArray count="96" elementType="Cu"/>
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                           z3="12.48828"
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                           yFract="0.02032825"
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                           xFract="0.30481926"
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                           yFract="0.45024901"
                           z3="13.97947"
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                           xFract="0.63523699"
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                           yFract="0.16341375"
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                           xFract="0.6224213"
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                           yFract="0.42566555"
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                           xFract="0.95795243"
                           y3="1.1025"
                           yFract="0.13896263"
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                           xFract="0.974076"
                           y3="2.97957"
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                           xFract="0.30807425"
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                           yFract="0.07863079"
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                           xFract="0.29252503"
                           y3="2.6576"
                           yFract="0.33497242"
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                           xFract="0.96134348"
                           y3="2.06084"
                           yFract="0.25975488"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.6666669"
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                           z3="8.13106"
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                           xFract="0.66666692"
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                           yFract="0.0416661"
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                           xFract="0.03732595"
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                           yFract="0.21050728"
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                           xFract="0.36212582"
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                           yFract="0.42825951"
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                           xFract="0.37689259"
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                           yFract="0.16924199"
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                           xFract="0.69811093"
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                           yFract="0.34241779"
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                           x3="6.47445"
                           xFract="0.03054878"
                           y3="7.62659"
                           yFract="0.96127984"
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                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
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                     <atom elementType="Cu"
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                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                           xFract="0.01017025"
                           y3="2.8168"
                           yFract="0.3550385"
                           z3="11.19913"
                           zFract="0.38615957"/>
                     <atom elementType="Cu"
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                           xFract="0.99690898"
                           y3="0.88292"
                           yFract="0.11128607"
                           z3="11.16828"
                           zFract="0.38509582"/>
                     <atom elementType="Cu"
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                           x3="4.70035"
                           xFract="0.31571701"
                           y3="2.62569"
                           yFract="0.33095038"
                           z3="11.78055"
                           zFract="0.40620764"/>
                     <atom elementType="Cu"
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                           x3="3.11258"
                           xFract="0.32409301"
                           y3="0.59801"
                           yFract="0.0753751"
                           z3="11.84085"
                           zFract="0.40828685"/>
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                           xFract="0.64566274"
                           y3="2.3325"
                           yFract="0.29399577"
                           z3="12.59953"
                           zFract="0.43444706"/>
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                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.64042918"
                           y3="0.37865"
                           yFract="0.04772626"
                           z3="12.49254"
                           zFract="0.43075791"/>
                     <atom elementType="Cu"
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                           xFract="0.95912093"
                           y3="0.15953"
                           yFract="0.02010767"
                           z3="13.35397"
                           zFract="0.46046106"/>
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                           xFract="0.30405197"
                           y3="1.65957"
                           yFract="0.20917752"
                           z3="13.94841"
                           zFract="0.48095807"/>
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                           xFract="0.30576167"
                           y3="3.56408"
                           yFract="0.44922806"
                           z3="13.98577"
                           zFract="0.48224629"/>
                     <atom elementType="Cu"
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                           xFract="0.63525828"
                           y3="1.29416"
                           yFract="0.16312007"
                           z3="14.82478"
                           zFract="0.51117637"/>
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                           xFract="0.62271787"
                           y3="3.3699"
                           yFract="0.42475299"
                           z3="14.75287"
                           zFract="0.50869683"/>
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                           xFract="0.95821186"
                           y3="1.10561"
                           yFract="0.13935463"
                           z3="15.62952"
                           zFract="0.53892478"/>
                     <atom elementType="Cu"
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                           xFract="0.97383174"
                           y3="2.98356"
                           yFract="0.37605746"
                           z3="15.50173"
                           zFract="0.53451843"/>
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                           xFract="0.30829487"
                           y3="0.62442"
                           yFract="0.0787039"
                           z3="16.10438"
                           zFract="0.55529853"/>
                     <atom elementType="Cu"
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                           xFract="0.29235464"
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                           yFract="0.33506191"
                           z3="16.16782"
                           zFract="0.55748602"/>
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                           xFract="0.96196466"
                           y3="2.05915"
                           yFract="0.25954186"
                           z3="13.38767"
                           zFract="0.46162308"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
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                           xFract="0.6666669"
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                           yFract="0.29166649"
                           z3="8.13106"
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                           xFract="0.66666692"
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                           z3="8.13106"
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                           xFract="0.03601504"
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                           yFract="0.2111564"
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                           zFract="0.00416085"/>
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                           xFract="0.36166291"
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                           yFract="0.42824691"
                           z3="0.7202"
                           zFract="0.02483337"/>
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                           xFract="0.3760989"
                           y3="1.33599"
                           yFract="0.16839246"
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                           zFract="0.02243279"/>
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                           zFract="0.04815543"/>
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                           xFract="0.69823753"
                           y3="1.07791"
                           yFract="0.13586323"
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                           zFract="0.04563692"/>
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                           xFract="0.02894573"
                           y3="2.73191"
                           yFract="0.34433869"
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                           zFract="0.07604452"/>
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                           xFract="0.02558888"
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                           yFract="0.31444628"
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                           xFract="0.35837435"
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                           zFract="0.09958312"/>
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                           xFract="0.66817211"
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                           xFract="0.69592692"
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                           zFract="0.12385444"/>
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                           xFract="0.3370516"
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                           xFract="0.67586845"
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                           xFract="0.66880325"
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                           xFract="0.0000005"
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                           xFract="0.00000048"
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                           xFract="-0.00000028"
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               </molecule>
               <molecule id="calculation.position.93">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.46984"
                           xFract="0.02880474"
                           y3="7.63824"
                           yFract="0.96274824"
                           z3="0.0855"
                           zFract="0.00294814"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.3787"
                           xFract="0.01079239"
                           y3="2.80627"
                           yFract="0.35371126"
                           z3="11.19373"
                           zFract="0.38597337"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.79701"
                           xFract="0.99724807"
                           y3="0.88415"
                           yFract="0.1114411"
                           z3="11.17586"
                           zFract="0.38535719"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.69028"
                           xFract="0.31481422"
                           y3="2.62231"
                           yFract="0.33052435"
                           z3="11.78363"
                           zFract="0.40631384"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10869"
                           xFract="0.32312961"
                           y3="0.6028"
                           yFract="0.07597884"
                           z3="11.84242"
                           zFract="0.40834099"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.12107"
                           xFract="0.64431712"
                           y3="2.33165"
                           yFract="0.29388864"
                           z3="12.60297"
                           zFract="0.43456567"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.50014"
                           xFract="0.6411695"
                           y3="0.37764"
                           yFract="0.04759896"
                           z3="12.49739"
                           zFract="0.43092515"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.89767"
                           xFract="0.95955893"
                           y3="0.15646"
                           yFract="0.01972072"
                           z3="13.36481"
                           zFract="0.46083484"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.81449"
                           xFract="0.30327679"
                           y3="1.66411"
                           yFract="0.20974976"
                           z3="13.94324"
                           zFract="0.48077981"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.37864"
                           xFract="0.30561461"
                           y3="3.55661"
                           yFract="0.44828652"
                           z3="13.99248"
                           zFract="0.48247766"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19923"
                           xFract="0.63532482"
                           y3="1.29181"
                           yFract="0.16282387"
                           z3="14.82902"
                           zFract="0.51132257"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.79041"
                           xFract="0.62310866"
                           y3="3.36175"
                           yFract="0.42372574"
                           z3="14.75784"
                           zFract="0.5088682"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.66627"
                           xFract="0.95848896"
                           y3="1.10841"
                           yFract="0.13970755"
                           z3="15.64513"
                           zFract="0.53946304"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.32245"
                           xFract="0.97352117"
                           y3="2.98773"
                           yFract="0.37658306"
                           z3="15.51037"
                           zFract="0.53481635"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.00814"
                           xFract="0.30843014"
                           y3="0.62543"
                           yFract="0.0788312"
                           z3="16.10122"
                           zFract="0.55518957"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.53746"
                           xFract="0.29228117"
                           y3="2.65861"
                           yFract="0.33509972"
                           z3="16.16748"
                           zFract="0.5574743"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.47488"
                           xFract="0.96270999"
                           y3="2.05689"
                           yFract="0.25925701"
                           z3="13.38993"
                           zFract="0.46170101"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.65318"
                           xFract="0.03468545"
                           y3="1.68074"
                           yFract="0.21184585"
                           z3="0.11066"
                           zFract="0.00381569"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.69927"
                           xFract="0.36129848"
                           y3="3.39707"
                           yFract="0.42817759"
                           z3="0.7170"
                           zFract="0.02472303"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.12429"
                           xFract="0.37528638"
                           y3="1.3294"
                           yFract="0.16756184"
                           z3="0.65944"
                           zFract="0.02273829"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.08866"
                           xFract="0.68797152"
                           y3="3.08377"
                           yFract="0.38868825"
                           z3="1.39939"
                           zFract="0.04825266"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.53855"
                           xFract="0.69830411"
                           y3="1.08281"
                           yFract="0.13648084"
                           z3="1.32826"
                           zFract="0.04580001"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.46554"
                           xFract="0.02748725"
                           y3="2.74706"
                           yFract="0.34624824"
                           z3="2.20309"
                           zFract="0.07596521"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.84508"
                           xFract="0.02588296"
                           y3="0.77832"
                           yFract="0.09810195"
                           z3="2.17031"
                           zFract="0.07483492"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.87733"
                           xFract="0.35125265"
                           y3="2.49003"
                           yFract="0.31385136"
                           z3="2.9023"
                           zFract="0.10007482"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.27977"
                           xFract="0.3596488"
                           y3="0.45016"
                           yFract="0.05673961"
                           z3="2.90058"
                           zFract="0.10001551"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.3533"
                           xFract="0.6690289"
                           y3="2.3710"
                           yFract="0.29884844"
                           z3="3.60544"
                           zFract="0.12431994"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.77556"
                           xFract="0.69659012"
                           y3="0.16534"
                           yFract="0.02083998"
                           z3="3.58865"
                           zFract="0.123741"/>
                     <atom elementType="Cu"
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                           x3="1.57504"
                           xFract="0.01392245"
                           y3="1.79095"
                           yFract="0.22573708"
                           z3="4.42093"
                           zFract="0.15243902"/>
                     <atom elementType="Cu"
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                           x3="6.4390"
                           xFract="0.00796817"
                           y3="7.80711"
                           yFract="0.98403316"
                           z3="4.46361"
                           zFract="0.15391068"/>
                     <atom elementType="Cu"
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                           xFract="0.35827245"
                           y3="1.46412"
                           yFract="0.18454238"
                           z3="4.97244"
                           zFract="0.17145576"/>
                     <atom elementType="Cu"
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                           xFract="0.33632057"
                           y3="3.6148"
                           yFract="0.45562097"
                           z3="5.16115"
                           zFract="0.1779627"/>
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                           xFract="0.676378"
                           y3="1.35379"
                           yFract="0.17063603"
                           z3="5.77806"
                           zFract="0.19923451"/>
                     <atom elementType="Cu"
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                           xFract="0.66921438"
                           y3="3.28756"
                           yFract="0.4143746"
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                           zFract="0.20215679"/>
                     <atom elementType="Cu"
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                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
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                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
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                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
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                     <atom elementType="Cu"
                           id="a46"
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                           xFract="0.33333257"
                           y3="2.6446"
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                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.25519"
                           xFract="0.6137575"
                           y3="0.34949"
                           yFract="0.04405084"
                           z3="16.96682"
                           zFract="0.58503651"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.87709"
                           xFract="0.61408559"
                           y3="2.33265"
                           yFract="0.29401468"
                           z3="16.9642"
                           zFract="0.58494617"/>
                     <atom elementType="Cu"
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                           xFract="0.05319228"
                           y3="3.58156"
                           yFract="0.4514313"
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                           zFract="0.00097444"/>
                     <atom elementType="Cu"
                           id="a50"
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
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                     <atom elementType="Cu"
                           id="a54"
                           x3="13.61119"
                           xFract="0.98046035"
                           y3="6.94678"
                           yFract="0.87559441"
                           z3="11.07943"
                           zFract="0.38203217"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.03318"
                           xFract="0.9879534"
                           y3="4.93981"
                           yFract="0.62262948"
                           z3="11.13493"
                           zFract="0.38394588"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.02071"
                           xFract="0.32441135"
                           y3="6.60606"
                           yFract="0.83264897"
                           z3="11.77477"
                           zFract="0.40600833"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.35297"
                           xFract="0.32597368"
                           y3="4.54801"
                           yFract="0.57324575"
                           z3="11.90532"
                           zFract="0.41050986"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.34635"
                           xFract="0.64784181"
                           y3="6.24684"
                           yFract="0.78737173"
                           z3="12.45223"
                           zFract="0.42936798"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.7476"
                           xFract="0.65266464"
                           y3="4.24095"
                           yFract="0.53454293"
                           z3="12.55237"
                           zFract="0.43282092"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.16232"
                           xFract="0.97340788"
                           y3="4.01748"
                           yFract="0.50637605"
                           z3="13.25309"
                           zFract="0.4569826"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.01714"
                           xFract="0.29406446"
                           y3="5.6779"
                           yFract="0.71566071"
                           z3="14.04684"
                           zFract="0.48435206"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.65718"
                           xFract="0.30424075"
                           y3="7.58561"
                           yFract="0.95611459"
                           z3="14.03389"
                           zFract="0.48390553"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.61728"
                           xFract="0.65729558"
                           y3="5.26016"
                           yFract="0.66300742"
                           z3="14.62765"
                           zFract="0.50437909"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.18268"
                           xFract="0.64844388"
                           y3="7.26516"
                           yFract="0.91572404"
                           z3="14.68017"
                           zFract="0.50619005"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="11.9101"
                           xFract="0.97818741"
                           y3="4.88592"
                           yFract="0.61583701"
                           z3="15.65862"
                           zFract="0.53992819"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="13.50121"
                           xFract="0.9671807"
                           y3="6.94378"
                           yFract="0.87521628"
                           z3="15.79924"
                           zFract="0.54477694"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.24303"
                           xFract="0.30291802"
                           y3="4.64201"
                           yFract="0.58509381"
                           z3="16.2306"
                           zFract="0.55965075"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.80079"
                           xFract="0.28785319"
                           y3="6.69927"
                           yFract="0.84439745"
                           z3="16.27593"
                           zFract="0.56121378"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="12.76594"
                           xFract="0.97383697"
                           y3="5.97725"
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                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a74 a79" order="S"/>
                     <bond atomRefs2="a74 a80" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a76 a79" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s5s6;s3s6s8;s4s5s7s8;s3s6;s5s8s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;s13s16s17;s17s18;s14;s14s15s16s20;s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26s28;s26s31;s27s28s30s31;s28s31s32s33;s29s33;s30s33s34;s31s32s34;;s33s34s36s37;s33s35s39;s24s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s43;s3s11s25s39s43s44;s2s3s24s25s40s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s10s15s56;s52s53s55s56;s2s51;s4s10s17s22s53s56s57s58;s19s22s55s58s60;s15s17s56s57;s56s58s62;s17s19s58s60s61s63;s58s63s64;s19s61s64s65;s65s66;s15s17s21s48s62;s62s63s68;s54s55s58s61s65s66;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s29s74s75;s75;s29s75s76s77;s1s38s74s76;s27s31s33s49s74s79;s38s75s76s79;s27s29s33s35s40s76s79s80s81;s77s81;s29s35s42s78s81s82s83;s38s40s79s80s82;s31s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s85;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.94">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.46561"
                           xFract="0.02707233"
                           y3="7.65024"
                           yFract="0.96426076"
                           z3="0.07696"
                           zFract="0.00265367"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.37434"
                           xFract="0.01122901"
                           y3="2.7966"
                           yFract="0.35249242"
                           z3="11.18748"
                           zFract="0.38575786"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.80091"
                           xFract="0.99752804"
                           y3="0.88615"
                           yFract="0.11169319"
                           z3="11.18303"
                           zFract="0.38560442"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.68087"
                           xFract="0.31398386"
                           y3="2.61902"
                           yFract="0.33010967"
                           z3="11.78667"
                           zFract="0.40641866"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10482"
                           xFract="0.32217877"
                           y3="0.60749"
                           yFract="0.07656999"
                           z3="11.84386"
                           zFract="0.40839064"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1092"
                           xFract="0.64295105"
                           y3="2.33066"
                           yFract="0.29376385"
                           z3="12.60603"
                           zFract="0.43467119"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.50562"
                           xFract="0.64197533"
                           y3="0.37636"
                           yFract="0.04743762"
                           z3="12.50279"
                           zFract="0.43111135"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.89851"
                           xFract="0.9601013"
                           y3="0.15211"
                           yFract="0.01917243"
                           z3="13.37593"
                           zFract="0.46121827"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.81177"
                           xFract="0.30250225"
                           y3="1.66846"
                           yFract="0.21029804"
                           z3="13.93829"
                           zFract="0.48060912"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.37173"
                           xFract="0.30544491"
                           y3="3.54983"
                           yFract="0.44743195"
                           z3="13.99954"
                           zFract="0.4827211"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19824"
                           xFract="0.63544153"
                           y3="1.28944"
                           yFract="0.16252515"
                           z3="14.83318"
                           zFract="0.51146602"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.78696"
                           xFract="0.6235881"
                           y3="3.35277"
                           yFract="0.42259387"
                           z3="14.76208"
                           zFract="0.5090144"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.67065"
                           xFract="0.9587788"
                           y3="1.1109"
                           yFract="0.1400214"
                           z3="15.6608"
                           zFract="0.54000336"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.32291"
                           xFract="0.97314238"
                           y3="2.99205"
                           yFract="0.37712757"
                           z3="15.51929"
                           zFract="0.53512392"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.00976"
                           xFract="0.30848299"
                           y3="0.62689"
                           yFract="0.07901522"
                           z3="16.09835"
                           zFract="0.55509061"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.53754"
                           xFract="0.29230315"
                           y3="2.65849"
                           yFract="0.3350846"
                           z3="16.16762"
                           zFract="0.55747912"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.47953"
                           xFract="0.96356256"
                           y3="2.05413"
                           yFract="0.25890913"
                           z3="13.39201"
                           zFract="0.46177273"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.64698"
                           xFract="0.03334199"
                           y3="1.68647"
                           yFract="0.21256808"
                           z3="0.10027"
                           zFract="0.00345743"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.6963"
                           xFract="0.36103454"
                           y3="3.39605"
                           yFract="0.42804902"
                           z3="0.71376"
                           zFract="0.02461131"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11234"
                           xFract="0.37445191"
                           y3="1.32304"
                           yFract="0.1667602"
                           z3="0.66858"
                           zFract="0.02305345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.09059"
                           xFract="0.68767847"
                           y3="3.08904"
                           yFract="0.3893525"
                           z3="1.40183"
                           zFract="0.0483368"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.54276"
                           xFract="0.69830574"
                           y3="1.08795"
                           yFract="0.1371287"
                           z3="1.33337"
                           zFract="0.04597621"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.46554"
                           xFract="0.02598885"
                           y3="2.76192"
                           yFract="0.34812125"
                           z3="2.20025"
                           zFract="0.07586729"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.84264"
                           xFract="0.02609387"
                           y3="0.77324"
                           yFract="0.09746165"
                           z3="2.17789"
                           zFract="0.07509629"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.8871"
                           xFract="0.35296944"
                           y3="2.48497"
                           yFract="0.31321358"
                           z3="2.91097"
                           zFract="0.10037377"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.27947"
                           xFract="0.36094378"
                           y3="0.43695"
                           yFract="0.05507458"
                           z3="2.91304"
                           zFract="0.10044515"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.3548"
                           xFract="0.66997646"
                           y3="2.36344"
                           yFract="0.29789555"
                           z3="3.60373"
                           zFract="0.12426098"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.78079"
                           xFract="0.69720979"
                           y3="0.1656"
                           yFract="0.02087275"
                           z3="3.5853"
                           zFract="0.12362549"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.57947"
                           xFract="0.01541335"
                           y3="1.78159"
                           yFract="0.22455731"
                           z3="4.42497"
                           zFract="0.15257833"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.44924"
                           xFract="0.00915816"
                           y3="7.80785"
                           yFract="0.98412643"
                           z3="4.46758"
                           zFract="0.15404757"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.09313"
                           xFract="0.35806555"
                           y3="1.46202"
                           yFract="0.18427768"
                           z3="4.97827"
                           zFract="0.17165678"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.66982"
                           xFract="0.33562512"
                           y3="3.61561"
                           yFract="0.45572307"
                           z3="5.16194"
                           zFract="0.17798994"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.5831"
                           xFract="0.67682357"
                           y3="1.3504"
                           yFract="0.17020874"
                           z3="5.77976"
                           zFract="0.19929313"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.10808"
                           xFract="0.6696332"
                           y3="3.28942"
                           yFract="0.41460904"
                           z3="5.86254"
                           zFract="0.20214748"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.25586"
                           xFract="0.61373437"
                           y3="0.35054"
                           yFract="0.04418318"
                           z3="16.97412"
                           zFract="0.58528822"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.87208"
                           xFract="0.6129153"
                           y3="2.33812"
                           yFract="0.29470414"
                           z3="16.96952"
                           zFract="0.58512961"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.35433"
                           xFract="0.05279581"
                           y3="3.58461"
                           yFract="0.45181573"
                           z3="0.02454"
                           zFract="0.00084617"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.60559"
                           xFract="0.98004405"
                           y3="6.94405"
                           yFract="0.87525031"
                           z3="11.08448"
                           zFract="0.3822063"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.04058"
                           xFract="0.98765424"
                           y3="4.95184"
                           yFract="0.62414578"
                           z3="11.14237"
                           zFract="0.38420242"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.01782"
                           xFract="0.32489238"
                           y3="6.59775"
                           yFract="0.83160155"
                           z3="11.77278"
                           zFract="0.40593972"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.3525"
                           xFract="0.32559196"
                           y3="4.55122"
                           yFract="0.57365035"
                           z3="11.90357"
                           zFract="0.41044951"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.35016"
                           xFract="0.64880743"
                           y3="6.24193"
                           yFract="0.78675286"
                           z3="12.45457"
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                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
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                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s5s6;s3s6s8;s4s5s7s8;s3s6;s5s8s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;s13s16s17;s17s18;s14;s14s15s16s20;s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26s28;s26s31;s27s28s30s31;s28s31s32s33;s29s33;s30s33s34;s31s32s34;;s33s34s36s37;s33s35s39;s24s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s43;s3s11s25s39s43s44;s2s3s24s25s40s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s10s15s56;s52s53s55s56;s2s51;s4s10s17s22s53s56s57s58;s19s22s55s58s60;s17s56s57;s56s58s62;s17s19s58s60s61s63;s58s63s64;s19s61s64s65;s65s66;s15s17s21s48s62;s62s63s68;s54s55s58s61s65s66;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s29s74s75;s75;s29s75s76s77;s1s38s74s76;s27s31s33s49s74s79;s38s75s76s79;s27s29s33s35s40s76s79s80s81;s77s81;s29s35s42s78s81s82s83;s38s40s79s80s82;s31s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s85;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.95">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.46177"
                           xFract="0.0253649"
                           y3="7.66247"
                           yFract="0.96580227"
                           z3="0.06812"
                           zFract="0.00234886"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.36919"
                           xFract="0.01146825"
                           y3="2.78792"
                           yFract="0.35139837"
                           z3="11.18042"
                           zFract="0.38551443"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.80484"
                           xFract="0.99774415"
                           y3="0.88882"
                           yFract="0.11202972"
                           z3="11.1898"
                           zFract="0.38583786"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.67218"
                           xFract="0.31322729"
                           y3="2.61588"
                           yFract="0.3297139"
                           z3="11.78964"
                           zFract="0.40652107"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10104"
                           xFract="0.32126324"
                           y3="0.61194"
                           yFract="0.07713088"
                           z3="11.84515"
                           zFract="0.40843512"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.09717"
                           xFract="0.6415763"
                           y3="2.32956"
                           yFract="0.29362521"
                           z3="12.60873"
                           zFract="0.43476429"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.51134"
                           xFract="0.64284004"
                           y3="0.37479"
                           yFract="0.04723973"
                           z3="12.5087"
                           zFract="0.43131513"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.89915"
                           xFract="0.96074299"
                           y3="0.14653"
                           yFract="0.01846911"
                           z3="13.38732"
                           zFract="0.46161101"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.80891"
                           xFract="0.30173462"
                           y3="1.67257"
                           yFract="0.21081608"
                           z3="13.93363"
                           zFract="0.48044844"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.3653"
                           xFract="0.30525785"
                           y3="3.54381"
                           yFract="0.44667317"
                           z3="14.00689"
                           zFract="0.48297454"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19767"
                           xFract="0.6356081"
                           y3="1.28709"
                           yFract="0.16222895"
                           z3="14.8373"
                           zFract="0.51160808"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.78357"
                           xFract="0.62415157"
                           y3="3.34303"
                           yFract="0.42136621"
                           z3="14.76561"
                           zFract="0.50913612"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.67485"
                           xFract="0.95907868"
                           y3="1.11307"
                           yFract="0.14029491"
                           z3="15.6765"
                           zFract="0.54054471"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.3229"
                           xFract="0.97269243"
                           y3="2.9965"
                           yFract="0.37768846"
                           z3="15.52847"
                           zFract="0.53544046"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.01113"
                           xFract="0.30846059"
                           y3="0.62879"
                           yFract="0.07925471"
                           z3="16.09583"
                           zFract="0.55500372"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.53804"
                           xFract="0.29242439"
                           y3="2.6579"
                           yFract="0.33501023"
                           z3="16.16829"
                           zFract="0.55750223"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.48454"
                           xFract="0.96450697"
                           y3="2.0509"
                           yFract="0.25850201"
                           z3="13.39393"
                           zFract="0.46183893"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.64088"
                           xFract="0.03198668"
                           y3="1.69244"
                           yFract="0.21332056"
                           z3="0.08965"
                           zFract="0.00309124"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.69378"
                           xFract="0.36087257"
                           y3="3.39457"
                           yFract="0.42786248"
                           z3="0.71054"
                           zFract="0.02450028"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10046"
                           xFract="0.37359381"
                           y3="1.3170"
                           yFract="0.1659989"
                           z3="0.67801"
                           zFract="0.02337861"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.09281"
                           xFract="0.68739704"
                           y3="3.09455"
                           yFract="0.390047"
                           z3="1.40387"
                           zFract="0.04840714"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.5466"
                           xFract="0.6982395"
                           y3="1.09331"
                           yFract="0.1378043"
                           z3="1.33884"
                           zFract="0.04616483"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.46499"
                           xFract="0.02447596"
                           y3="2.77625"
                           yFract="0.34992744"
                           z3="2.19687"
                           zFract="0.07575074"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.83964"
                           xFract="0.02621545"
                           y3="0.76836"
                           yFract="0.09684656"
                           z3="2.18604"
                           zFract="0.07537731"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.89752"
                           xFract="0.35479775"
                           y3="2.4796"
                           yFract="0.31253673"
                           z3="2.91938"
                           zFract="0.10066376"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.27925"
                           xFract="0.36224359"
                           y3="0.42379"
                           yFract="0.05341585"
                           z3="2.92537"
                           zFract="0.1008703"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.35593"
                           xFract="0.67101243"
                           y3="2.35455"
                           yFract="0.29677503"
                           z3="3.60229"
                           zFract="0.12421132"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.78578"
                           xFract="0.69778873"
                           y3="0.16597"
                           yFract="0.02091939"
                           z3="3.58194"
                           zFract="0.12350963"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.5842"
                           xFract="0.0169171"
                           y3="1.77247"
                           yFract="0.2234078"
                           z3="4.42894"
                           zFract="0.15271522"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.4597"
                           xFract="0.01036927"
                           y3="7.80865"
                           yFract="0.98422726"
                           z3="4.47087"
                           zFract="0.15416101"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.0896"
                           xFract="0.35780203"
                           y3="1.46031"
                           yFract="0.18406215"
                           z3="4.98537"
                           zFract="0.1719016"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.66471"
                           xFract="0.33498094"
                           y3="3.61574"
                           yFract="0.45573945"
                           z3="5.16271"
                           zFract="0.1780165"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.58304"
                           xFract="0.67720235"
                           y3="1.34657"
                           yFract="0.169726"
                           z3="5.78199"
                           zFract="0.19937002"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.11319"
                           xFract="0.67005755"
                           y3="3.29147"
                           yFract="0.41486742"
                           z3="5.86239"
                           zFract="0.20214231"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
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                     <bond atomRefs2="a80 a85" order="S"/>
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                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
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                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
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                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
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                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
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                     <bond atomRefs2="a91 a93" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s5s6;s3s6s8;s4s5s7s8;s3s6;s5s8s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;s13s16s17;s17s18;s14;s14s15s16s20;s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26s28;s26s31;s27s28s30s31;s28s31s32s33;s29s33;s30s33s34;s31s32s34;;s33s34s36s37;s33s35s39;s24s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s43;s3s11s25s39s43s44;s2s3s24s25s40s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s10s15s56;s52s53s55s56;s2s51;s4s10s17s22s53s56s57s58;s19s22s55s58s60;s17s56s57;s56s62;s17s19s58s60s61s63;s58s63s64;s19s61s64s65;s65s66;s15s17s21s48s62;s62s63s68;s54s55s58s61s65s66;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s29s74s75;s75;s29s75s76s77;s1s38s74s76;s27s31s33s49s74s79;s38s75s76s79;s27s29s33s35s40s76s79s80s81;s77s81;s29s35s42s78s81s82s83;s38s40s79s80s82;s31s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s85;s38s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.96">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.45834"
                           xFract="0.02369903"
                           y3="7.67479"
                           yFract="0.96735512"
                           z3="0.0591"
                           zFract="0.00203784"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.36331"
                           xFract="0.01150339"
                           y3="2.78037"
                           yFract="0.35044674"
                           z3="11.1726"
                           zFract="0.38524478"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.8087"
                           xFract="0.99789011"
                           y3="0.8921"
                           yFract="0.11244314"
                           z3="11.19615"
                           zFract="0.38605682"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.66429"
                           xFract="0.31254936"
                           y3="2.61294"
                           yFract="0.32934333"
                           z3="11.7925"
                           zFract="0.40661969"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0974"
                           xFract="0.32040432"
                           y3="0.6160"
                           yFract="0.07764261"
                           z3="11.84632"
                           zFract="0.40847546"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.08509"
                           xFract="0.64020647"
                           y3="2.32835"
                           yFract="0.29347269"
                           z3="12.61108"
                           zFract="0.43484532"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.51724"
                           xFract="0.64375623"
                           y3="0.37293"
                           yFract="0.04700529"
                           z3="12.51504"
                           zFract="0.43153374"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.89961"
                           xFract="0.96147842"
                           y3="0.1398"
                           yFract="0.01762084"
                           z3="13.39894"
                           zFract="0.46201168"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.80592"
                           xFract="0.3009822"
                           y3="1.67637"
                           yFract="0.21129505"
                           z3="13.92933"
                           zFract="0.48030017"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.35947"
                           xFract="0.3050612"
                           y3="3.53862"
                           yFract="0.446019"
                           z3="14.01444"
                           zFract="0.48323487"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19753"
                           xFract="0.63582475"
                           y3="1.28477"
                           yFract="0.16193653"
                           z3="14.84139"
                           zFract="0.51174911"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.78028"
                           xFract="0.62479395"
                           y3="3.33263"
                           yFract="0.42005536"
                           z3="14.76849"
                           zFract="0.50923543"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.67884"
                           xFract="0.95938287"
                           y3="1.11494"
                           yFract="0.14053061"
                           z3="15.69216"
                           zFract="0.54108469"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.32237"
                           xFract="0.97216818"
                           y3="3.00105"
                           yFract="0.37826196"
                           z3="15.5379"
                           zFract="0.53576562"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.01229"
                           xFract="0.30836991"
                           y3="0.63111"
                           yFract="0.07954713"
                           z3="16.0937"
                           zFract="0.55493027"/>
                     <atom elementType="Cu"
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                           x3="4.53892"
                           xFract="0.29263894"
                           y3="2.65685"
                           yFract="0.33487789"
                           z3="16.16951"
                           zFract="0.55754429"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.4898"
                           xFract="0.96552259"
                           y3="2.04727"
                           yFract="0.25804447"
                           z3="13.39572"
                           zFract="0.46190065"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a26"
                           x3="1.63489"
                           xFract="0.03062579"
                           y3="1.6986"
                           yFract="0.21409699"
                           z3="0.07892"
                           zFract="0.00272126"/>
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                           id="a27"
                           x3="5.69171"
                           xFract="0.36081053"
                           y3="3.39265"
                           yFract="0.42762048"
                           z3="0.70737"
                           zFract="0.02439097"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08869"
                           xFract="0.37270896"
                           y3="1.31136"
                           yFract="0.16528802"
                           z3="0.68772"
                           zFract="0.02371342"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.0953"
                           xFract="0.68713079"
                           y3="3.10024"
                           yFract="0.39076418"
                           z3="1.40551"
                           zFract="0.04846369"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.55002"
                           xFract="0.69810021"
                           y3="1.09888"
                           yFract="0.13850636"
                           z3="1.34465"
                           zFract="0.04636516"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.46392"
                           xFract="0.02296945"
                           y3="2.78988"
                           yFract="0.35164541"
                           z3="2.19299"
                           zFract="0.07561695"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.83614"
                           xFract="0.02624806"
                           y3="0.76375"
                           yFract="0.0962655"
                           z3="2.19461"
                           zFract="0.07567281"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.90847"
                           xFract="0.35671774"
                           y3="2.47397"
                           yFract="0.31182711"
                           z3="2.92748"
                           zFract="0.10094306"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.27914"
                           xFract="0.36353279"
                           y3="0.41087"
                           yFract="0.05178737"
                           z3="2.93749"
                           zFract="0.10128821"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.35676"
                           xFract="0.67214143"
                           y3="2.34437"
                           yFract="0.29549191"
                           z3="3.60115"
                           zFract="0.12417201"/>
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                     <bond atomRefs2="a93 a94" order="S"/>
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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               </molecule>
               <molecule id="calculation.position.97">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.45531"
                           xFract="0.02208557"
                           y3="7.68708"
                           yFract="0.96890419"
                           z3="0.04999"
                           zFract="0.00172372"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
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                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                           x3="2.35671"
                           xFract="0.01132458"
                           y3="2.77406"
                           yFract="0.34965141"
                           z3="11.16406"
                           zFract="0.38495031"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.8124"
                           xFract="0.99796488"
                           y3="0.89589"
                           yFract="0.11292085"
                           z3="11.20208"
                           zFract="0.38626129"/>
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                           x3="4.65725"
                           xFract="0.31195119"
                           y3="2.61025"
                           yFract="0.32900427"
                           z3="11.79518"
                           zFract="0.4067121"/>
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                           xFract="0.31962355"
                           y3="0.61953"
                           yFract="0.07808755"
                           z3="11.84737"
                           zFract="0.40851167"/>
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                           xFract="0.63885459"
                           y3="2.32706"
                           yFract="0.2933101"
                           z3="12.61308"
                           zFract="0.43491428"/>
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                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.64471299"
                           y3="0.37079"
                           yFract="0.04673556"
                           z3="12.52174"
                           zFract="0.43176476"/>
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                           xFract="0.96229905"
                           y3="0.13198"
                           yFract="0.01663518"
                           z3="13.41075"
                           zFract="0.46241891"/>
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                           xFract="0.30025294"
                           y3="1.67983"
                           yFract="0.21173116"
                           z3="13.92548"
                           zFract="0.48016742"/>
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                           id="a15"
                           x3="5.35432"
                           xFract="0.3048618"
                           y3="3.53429"
                           yFract="0.44547324"
                           z3="14.02213"
                           zFract="0.48350003"/>
                     <atom elementType="Cu"
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                           xFract="0.63609092"
                           y3="1.28251"
                           yFract="0.16165167"
                           z3="14.84548"
                           zFract="0.51189013"/>
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                           id="a17"
                           x3="7.77711"
                           xFract="0.6255066"
                           y3="3.32168"
                           yFract="0.41867519"
                           z3="14.77079"
                           zFract="0.50931473"/>
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                           x3="8.6826"
                           xFract="0.95969092"
                           y3="1.11649"
                           yFract="0.14072598"
                           z3="15.70776"
                           zFract="0.54162259"/>
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                           x3="10.32129"
                           xFract="0.97156895"
                           y3="3.00567"
                           yFract="0.37884428"
                           z3="15.54754"
                           zFract="0.53609801"/>
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                           x3="3.01331"
                           xFract="0.30821859"
                           y3="0.63386"
                           yFract="0.07989375"
                           z3="16.09203"
                           zFract="0.55487269"/>
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                           xFract="0.29294512"
                           y3="2.65532"
                           yFract="0.33468504"
                           z3="16.17132"
                           zFract="0.5576067"/>
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                           xFract="0.96659102"
                           y3="2.0433"
                           yFract="0.25754408"
                           z3="13.39739"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.30585662"/>
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                           xFract="0.6666669"
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                           x3="7.89995"
                           xFract="0.96319728"
                           y3="0.12317"
                           yFract="0.01552474"
                           z3="13.42272"
                           zFract="0.46283165"/>
                     <atom elementType="Cu"
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                           xFract="0.29955661"
                           y3="1.68289"
                           yFract="0.21211685"
                           z3="13.92216"
                           zFract="0.48005294"/>
                     <atom elementType="Cu"
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                           xFract="0.30466945"
                           y3="3.53087"
                           yFract="0.44504217"
                           z3="14.02989"
                           zFract="0.4837676"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19862"
                           xFract="0.63640707"
                           y3="1.28033"
                           yFract="0.1613769"
                           z3="14.84958"
                           zFract="0.51203151"/>
                     <atom elementType="Cu"
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                           xFract="0.62628361"
                           y3="3.3103"
                           yFract="0.41724082"
                           z3="14.77259"
                           zFract="0.5093768"/>
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                           xFract="0.95999689"
                           y3="1.11773"
                           yFract="0.14088227"
                           z3="15.72326"
                           zFract="0.54215705"/>
                     <atom elementType="Cu"
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                           xFract="0.97089551"
                           y3="3.01034"
                           yFract="0.3794329"
                           z3="15.55739"
                           zFract="0.53643765"/>
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                           xFract="0.30801357"
                           y3="0.63702"
                           yFract="0.08029204"
                           z3="16.09085"
                           zFract="0.554832"/>
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                           xFract="0.2933345"
                           y3="2.65332"
                           yFract="0.33443295"
                           z3="16.17373"
                           zFract="0.5576898"/>
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                           xFract="0.96769308"
                           y3="2.03907"
                           yFract="0.25701092"
                           z3="13.39894"
                           zFract="0.46201168"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           xFract="0.02789345"
                           y3="1.71138"
                           yFract="0.21570782"
                           z3="0.05766"
                           zFract="0.00198819"/>
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                           xFract="0.36096554"
                           y3="3.38761"
                           yFract="0.42698522"
                           z3="0.70133"
                           zFract="0.02418271"/>
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                           xFract="0.37084966"
                           y3="1.30163"
                           yFract="0.16406162"
                           z3="0.70799"
                           zFract="0.02441235"/>
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                           xFract="0.68666068"
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                           yFract="0.39223637"
                           z3="1.40759"
                           zFract="0.04853541"/>
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                           xFract="0.69759766"
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                           yFract="0.13998358"
                           z3="1.35711"
                           zFract="0.0467948"/>
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                           xFract="0.02005408"
                           y3="2.81442"
                           yFract="0.35473851"
                           z3="2.18395"
                           zFract="0.07530524"/>
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                           xFract="0.02603004"
                           y3="0.75571"
                           yFract="0.09525211"
                           z3="2.21259"
                           zFract="0.07629278"/>
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                           xFract="0.36075305"
                           y3="2.46212"
                           yFract="0.31033349"
                           z3="2.94259"
                           zFract="0.10146407"/>
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                           xFract="0.36600865"
                           y3="0.3865"
                           yFract="0.0487157"
                           z3="2.96086"
                           zFract="0.10209404"/>
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                           x3="7.35775"
                           xFract="0.67467464"
                           y3="2.32046"
                           yFract="0.29247821"
                           z3="3.59995"
                           zFract="0.12413064"/>
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                           xFract="0.69929288"
                           y3="0.16744"
                           yFract="0.02110467"
                           z3="3.57256"
                           zFract="0.1231862"/>
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                           xFract="0.02137859"
                           y3="1.74771"
                           yFract="0.22028697"
                           z3="4.43991"
                           zFract="0.15309348"/>
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                           xFract="0.01403502"
                           y3="7.81101"
                           yFract="0.98452473"
                           z3="4.47655"
                           zFract="0.15435687"/>
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                           xFract="0.35670092"
                           y3="1.45777"
                           yFract="0.183742"
                           z3="5.01404"
                           zFract="0.17289017"/>
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                           xFract="0.33351888"
                           y3="3.61155"
                           yFract="0.45521133"
                           z3="5.16518"
                           zFract="0.17810166"/>
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                           xFract="0.6779012"
                           y3="1.33294"
                           yFract="0.16800803"
                           z3="5.79151"
                           zFract="0.19969828"/>
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                           xFract="0.67133797"
                           y3="3.29838"
                           yFract="0.41573838"
                           z3="5.86255"
                           zFract="0.20214783"/>
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                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
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                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
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                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
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                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
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                           xFract="0.61382866"
                           y3="0.35966"
                           yFract="0.0453327"
                           z3="17.00199"
                           zFract="0.58624921"/>
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                           xFract="0.60846103"
                           y3="2.35982"
                           yFract="0.29743927"
                           z3="16.98802"
                           zFract="0.58576751"/>
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                           xFract="0.05073505"
                           y3="3.59836"
                           yFract="0.45354882"
                           z3="0.00961"
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
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                           zFract="0.33134479"/>
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                           x3="13.59268"
                           xFract="0.97990778"
                           y3="6.92959"
                           yFract="0.87342773"
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                           zFract="0.38308247"/>
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                           xFract="0.98722069"
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                           yFract="0.62988074"
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                           xFract="0.32641686"
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                           yFract="0.82689257"
                           z3="11.77015"
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                           y3="4.57061"
                           yFract="0.57609433"
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                           xFract="0.65246585"
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                           yFract="0.7851206"
                           z3="12.47103"
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                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.65485698"
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                           yFract="0.53654323"
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                           zFract="0.43241818"/>
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                           xFract="0.97644404"
                           y3="4.00906"
                           yFract="0.50531477"
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                           xFract="0.29562274"
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                           yFract="0.71537081"
                           z3="14.04308"
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                           xFract="0.30022659"
                           y3="7.63169"
                           yFract="0.96192266"
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                           zFract="0.48469825"/>
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                           xFract="0.6654806"
                           y3="5.2305"
                           yFract="0.65926898"
                           z3="14.59236"
                           zFract="0.50316225"/>
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                           x3="11.1986"
                           xFract="0.64719131"
                           y3="7.29708"
                           yFract="0.91974734"
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                           zFract="0.50574145"/>
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                           xFract="0.98127785"
                           y3="4.87777"
                           yFract="0.61480976"
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                           xFract="0.96478966"
                           y3="6.98519"
                           yFract="0.88043573"
                           z3="15.8775"
                           zFract="0.54747543"/>
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                           xFract="0.29414245"
                           y3="4.64087"
                           yFract="0.58495012"
                           z3="16.27962"
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                           xFract="0.29480406"
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                           yFract="0.84360338"
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                           zFract="0.56237615"/>
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                           xFract="0.9753748"
                           y3="5.94413"
                           yFract="0.74921719"
                           z3="13.37956"
                           zFract="0.46134344"/>
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                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
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                           zFract="0.2803688"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
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                           xFract="0.36919463"
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                           yFract="0.68920802"
                           z3="0.68339"
                           zFract="0.02356412"/>
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                           xFract="0.69700484"
                           y3="6.97098"
                           yFract="0.87864465"
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                           xFract="0.70463441"
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                           xFract="0.02719537"
                           y3="6.66517"
                           yFract="0.84009938"
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                           xFract="0.02052476"
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                           yFract="0.59566632"
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                           xFract="0.34871486"
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                           yFract="0.81248584"
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                           xFract="0.35527826"
                           y3="4.49815"
                           yFract="0.56696124"
                           z3="2.86732"
                           zFract="0.09886867"/>
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                           xFract="0.68311813"
                           y3="6.1393"
                           yFract="0.77381704"
                           z3="3.67605"
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                           xFract="0.67983379"
                           y3="4.23397"
                           yFract="0.53366314"
                           z3="3.6115"
                           zFract="0.1245289"/>
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                           xFract="0.02302768"
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                           yFract="0.71763202"
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                           xFract="0.02357151"
                           y3="3.68951"
                           yFract="0.46503766"
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                           zFract="0.14730098"/>
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                           xFract="0.34002478"
                           y3="5.57288"
                           yFract="0.70242365"
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                           xFract="0.35078191"
                           y3="7.4114"
                           yFract="0.9341566"
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                           xFract="-0.00000078"
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                           yFract="0.58333299"
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                           xFract="0.33333354"
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                           xFract="0.58753069"
                           y3="4.43874"
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                           xFract="0.64407812"
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                           zFract="0.00110167"/>
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                           xFract="0.33333306"
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                           yFract="0.45833342"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           z3="10.34862"
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                     <atom elementType="Cu"
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                           xFract="0.66666641"
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                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                           xFract="0.01032294"
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                           yFract="0.34858635"
                           z3="11.14509"
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                           xFract="0.99787858"
                           y3="0.90467"
                           yFract="0.11402751"
                           z3="11.21264"
                           zFract="0.38662541"/>
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                           xFract="0.31098924"
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                           yFract="0.32844842"
                           z3="11.79988"
                           zFract="0.40687416"/>
                     <atom elementType="Cu"
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                           xFract="0.31835931"
                           y3="0.62456"
                           yFract="0.07872154"
                           z3="11.84912"
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                     <atom elementType="Cu"
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                           xFract="0.63625688"
                           y3="2.32431"
                           yFract="0.29296348"
                           z3="12.61607"
                           zFract="0.43501738"/>
                     <atom elementType="Cu"
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                           xFract="-0.00000002"
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                           yFract="0.25000039"
                           z3="8.87024"
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                           xFract="0.6467211"
                           y3="0.36567"
                           yFract="0.04609022"
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                           zFract="0.43225716"/>
                     <atom elementType="Cu"
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                           xFract="0.96416752"
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                           yFract="0.0142996"
                           z3="13.43479"
                           zFract="0.46324783"/>
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                           xFract="0.29890094"
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                           yFract="0.21244708"
                           z3="13.91942"
                           zFract="0.47995846"/>
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                           xFract="0.30449547"
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                           yFract="0.44472706"
                           z3="14.03762"
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                     <atom elementType="Cu"
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                           xFract="0.63677241"
                           y3="1.27825"
                           yFract="0.16111473"
                           z3="14.85371"
                           zFract="0.51217392"/>
                     <atom elementType="Cu"
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                           xFract="0.6271168"
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                           yFract="0.41576863"
                           z3="14.77399"
                           zFract="0.50942507"/>
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                           xFract="0.96030054"
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                           yFract="0.14099823"
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                           xFract="0.97014889"
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                           xFract="0.30776327"
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                           yFract="0.08074076"
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                           xFract="0.29380115"
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                           yFract="0.33412289"
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                           zFract="0.55779394"/>
                     <atom elementType="Cu"
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                           xFract="0.96880767"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           zFract="0.2803688"/>
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                           xFract="0.0265313"
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                           yFract="0.21653214"
                           z3="0.04734"
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                           xFract="0.36117204"
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                           yFract="0.42660205"
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                           xFract="0.36987119"
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                           yFract="0.16356501"
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                           yFract="0.39297246"
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                           yFract="0.35608213"
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                           yFract="0.09483491"
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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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s5s6;s3s6s8;s4s5s7s8;s3s6;s5s8s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;s13s16s17;s17s18;s14;s14s15s16s20;s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26s28;s26s31;s27s28s30s31;s28s32s33;s29s30s33;s30s33s34s35;s31s32s34;;s33s34s36s37;s33s35s39;s24s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s43;s3s11s25s39s43s44;s2s3s24s25s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s10s17s22s53s56s57s58;s19s22s55s58s60;s17s56s57;s56s62;s19s58s60s61s63;s58s63s64;s19s61s64s65;s65s66;s15s17s21s48s62;s62s63s68;s54s55s58s61s65s66;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s29s74s75;s75;s29s75s76s77;s1s74s76;s27s31s33s49s74s79;s38s75s76s79;s27s29s33s35s40s76s79s80s81;s77s81;s29s35s42s78s81s82s83;s40s79s80s82;s31s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s85;s38s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.100">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.44864"
                           xFract="0.01766609"
                           y3="7.72274"
                           yFract="0.97339889"
                           z3="0.0232"
                           zFract="0.00079996"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.33345"
                           xFract="0.00950476"
                           y3="2.76362"
                           yFract="0.34833552"
                           z3="11.13481"
                           zFract="0.38394174"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.82147"
                           xFract="0.99771567"
                           y3="0.90947"
                           yFract="0.11463251"
                           z3="11.21729"
                           zFract="0.38678575"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.64154"
                           xFract="0.31062211"
                           y3="2.60419"
                           yFract="0.32824045"
                           z3="11.8018"
                           zFract="0.40694036"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08523"
                           xFract="0.31790411"
                           y3="0.62589"
                           yFract="0.07888918"
                           z3="11.84981"
                           zFract="0.4085958"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.03875"
                           xFract="0.63503319"
                           y3="2.3229"
                           yFract="0.29278576"
                           z3="12.61708"
                           zFract="0.4350522"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.54127"
                           xFract="0.64775438"
                           y3="0.36271"
                           yFract="0.04571713"
                           z3="12.54343"
                           zFract="0.43251266"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.89963"
                           xFract="0.96519866"
                           y3="0.10293"
                           yFract="0.01297363"
                           z3="13.44692"
                           zFract="0.46366609"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.79338"
                           xFract="0.29829614"
                           y3="1.68765"
                           yFract="0.21271681"
                           z3="13.91734"
                           zFract="0.47988674"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.34404"
                           xFract="0.3043465"
                           y3="3.52681"
                           yFract="0.44453043"
                           z3="14.04526"
                           zFract="0.48429758"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20161"
                           xFract="0.63718168"
                           y3="1.27631"
                           yFract="0.1608702"
                           z3="14.85788"
                           zFract="0.5123177"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.7688"
                           xFract="0.62800048"
                           y3="3.28677"
                           yFract="0.41427502"
                           z3="14.77509"
                           zFract="0.509463"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.69221"
                           xFract="0.96059841"
                           y3="1.11926"
                           yFract="0.14107512"
                           z3="15.75385"
                           zFract="0.54321183"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.31467"
                           xFract="0.96932963"
                           y3="3.01977"
                           yFract="0.38062149"
                           z3="15.57757"
                           zFract="0.53713348"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.01599"
                           xFract="0.30747668"
                           y3="0.6445"
                           yFract="0.08123484"
                           z3="16.0902"
                           zFract="0.55480959"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.54539"
                           xFract="0.29433438"
                           y3="2.64796"
                           yFract="0.33375736"
                           z3="16.18039"
                           zFract="0.55791945"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.51134"
                           xFract="0.96991807"
                           y3="2.03006"
                           yFract="0.25587527"
                           z3="13.40175"
                           zFract="0.46210858"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.61194"
                           xFract="0.02517791"
                           y3="1.72452"
                           yFract="0.21736403"
                           z3="0.03734"
                           zFract="0.00128753"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.6876"
                           xFract="0.36145348"
                           y3="3.38124"
                           yFract="0.42618232"
                           z3="0.69589"
                           zFract="0.02399513"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04369"
                           xFract="0.36885672"
                           y3="1.29445"
                           yFract="0.16315663"
                           z3="0.72934"
                           zFract="0.02514853"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.10758"
                           xFract="0.68630192"
                           y3="3.1235"
                           yFract="0.39369595"
                           z3="1.40809"
                           zFract="0.04855265"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.55912"
                           xFract="0.69680501"
                           y3="1.12287"
                           yFract="0.14153013"
                           z3="1.37034"
                           zFract="0.04725098"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.45515"
                           xFract="0.01738311"
                           y3="2.83454"
                           yFract="0.3572745"
                           z3="2.17364"
                           zFract="0.07494974"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.81809"
                           xFract="0.02544172"
                           y3="0.74964"
                           yFract="0.09448703"
                           z3="2.23087"
                           zFract="0.0769231"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.95504"
                           xFract="0.36490312"
                           y3="2.44983"
                           yFract="0.30878442"
                           z3="2.95603"
                           zFract="0.1019275"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.28011"
                           xFract="0.36824358"
                           y3="0.36534"
                           yFract="0.04604862"
                           z3="2.98271"
                           zFract="0.10284745"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.3583"
                           xFract="0.67756997"
                           y3="2.29242"
                           yFract="0.28894396"
                           z3="3.60041"
                           zFract="0.1241465"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.80656"
                           xFract="0.70011601"
                           y3="0.16834"
                           yFract="0.02121811"
                           z3="3.56762"
                           zFract="0.12301586"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.61206"
                           xFract="0.02417229"
                           y3="1.73464"
                           yFract="0.21863958"
                           z3="4.44597"
                           zFract="0.15330243"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.51133"
                           xFract="0.01639651"
                           y3="7.81211"
                           yFract="0.98466337"
                           z3="4.47698"
                           zFract="0.15437169"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.07135"
                           xFract="0.35574585"
                           y3="1.45835"
                           yFract="0.18381511"
                           z3="5.03875"
                           zFract="0.1737422"/>
                     <atom elementType="Cu"
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                           xFract="0.33306599"
                           y3="3.60459"
                           yFract="0.45433407"
                           z3="5.16721"
                           zFract="0.17817166"/>
                     <atom elementType="Cu"
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                           xFract="0.67799581"
                           y3="1.32251"
                           yFract="0.1666934"
                           z3="5.80001"
                           zFract="0.19999137"/>
                     <atom elementType="Cu"
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                           xFract="0.67217659"
                           y3="3.30307"
                           yFract="0.41632953"
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                           zFract="0.20216369"/>
                     <atom elementType="Cu"
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                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
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                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
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                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
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                     <atom elementType="Cu"
                           id="a47"
                           x3="5.27066"
                           xFract="0.61393162"
                           y3="0.36671"
                           yFract="0.0462213"
                           z3="17.01498"
                           zFract="0.58669712"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.84604"
                           xFract="0.60643644"
                           y3="2.37048"
                           yFract="0.29878289"
                           z3="16.99568"
                           zFract="0.58603164"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.34469"
                           xFract="0.04947669"
                           y3="3.60572"
                           yFract="0.4544765"
                           z3="0.00226"
                           zFract="0.00007793"/>
                     <atom elementType="Cu"
                           id="a50"
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.59285"
                           xFract="0.98073948"
                           y3="6.92155"
                           yFract="0.87241434"
                           z3="11.12519"
                           zFract="0.38361003"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.09207"
                           xFract="0.987479"
                           y3="5.01664"
                           yFract="0.63231338"
                           z3="11.17471"
                           zFract="0.38531754"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="7.9876"
                           xFract="0.32690184"
                           y3="6.54081"
                           yFract="0.82442465"
                           z3="11.77246"
                           zFract="0.40592868"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.34781"
                           xFract="0.32180723"
                           y3="4.58301"
                           yFract="0.57765726"
                           z3="11.88303"
                           zFract="0.40974127"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.38014"
                           xFract="0.65395986"
                           y3="6.22755"
                           yFract="0.78494035"
                           z3="12.48256"
                           zFract="0.43041379"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.78846"
                           xFract="0.65533908"
                           y3="4.26447"
                           yFract="0.53750746"
                           z3="12.5348"
                           zFract="0.43221509"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.18771"
                           xFract="0.97819211"
                           y3="4.00113"
                           yFract="0.50431524"
                           z3="13.27045"
                           zFract="0.45758119"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.03431"
                           xFract="0.29656101"
                           y3="5.67417"
                           yFract="0.71519057"
                           z3="14.04313"
                           zFract="0.48422413"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.66451"
                           xFract="0.29886499"
                           y3="7.6479"
                           yFract="0.96396582"
                           z3="14.06287"
                           zFract="0.48490479"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.66834"
                           xFract="0.66740782"
                           y3="5.22241"
                           yFract="0.65824929"
                           z3="14.58584"
                           zFract="0.50293743"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.20275"
                           xFract="0.64652305"
                           y3="7.30879"
                           yFract="0.92122331"
                           z3="14.66362"
                           zFract="0.50561938"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="11.93783"
                           xFract="0.98228757"
                           y3="4.87922"
                           yFract="0.61499252"
                           z3="15.53958"
                           zFract="0.53582354"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="13.52103"
                           xFract="0.9637195"
                           y3="7.00238"
                           yFract="0.88260241"
                           z3="15.90467"
                           zFract="0.54841229"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.13273"
                           xFract="0.28927315"
                           y3="4.64224"
                           yFract="0.5851228"
                           z3="16.29672"
                           zFract="0.56193065"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.87277"
                           xFract="0.29746747"
                           y3="6.69208"
                           yFract="0.8434912"
                           z3="16.32027"
                           zFract="0.56274268"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="12.74898"
                           xFract="0.97629011"
                           y3="5.93215"
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                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a74 a79" order="S"/>
                     <bond atomRefs2="a74 a80" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a76 a79" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s5s6;s3s6s8;s4s5s7s8;s3s6;s5s8s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;s13s16s17;s17s18;s14;s14s15s16s20;s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26s28;s26s31;s27s28s30s31;s28s32s33;s29s30s33;s30s33s34s35;s31s32s34;;s33s34s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s43;s3s11s25s39s43s44;s2s3s24s25s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s10s17s22s53s56s57s58;s19s22s55s58s60;s17s56s57;s56s62;s19s58s60s61s63;s58s63s64;s19s61s64s65;s65s66;s15s17s21s48s62;s62s63s68;s54s55s58s61s65s66;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s29s74s75;s75;s29s75s76s77;s1s74s76;s27s31s33s49s74s79;s38s75s76s79;s27s29s33s35s40s76s79s80s81;s77s81;s29s35s42s78s81s82s83;s40s79s80s82;s31s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s85;s38s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.101">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.44719"
                           xFract="0.01635465"
                           y3="7.73397"
                           yFract="0.97481436"
                           z3="0.01475"
                           zFract="0.0005086"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.32487"
                           xFract="0.00848852"
                           y3="2.76319"
                           yFract="0.34828132"
                           z3="11.12411"
                           zFract="0.38357279"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.82353"
                           xFract="0.99747295"
                           y3="0.9144"
                           yFract="0.11525391"
                           z3="11.22151"
                           zFract="0.38693126"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.63816"
                           xFract="0.31032973"
                           y3="2.60295"
                           yFract="0.32808416"
                           z3="11.80339"
                           zFract="0.40699519"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08299"
                           xFract="0.3175811"
                           y3="0.62635"
                           yFract="0.07894716"
                           z3="11.85036"
                           zFract="0.40861477"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.02821"
                           xFract="0.63387472"
                           y3="2.32148"
                           yFract="0.29260678"
                           z3="12.61777"
                           zFract="0.435076"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.54709"
                           xFract="0.64879782"
                           y3="0.35949"
                           yFract="0.04531127"
                           z3="12.55093"
                           zFract="0.43277127"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.89924"
                           xFract="0.96628286"
                           y3="0.0917"
                           yFract="0.01155816"
                           z3="13.45907"
                           zFract="0.46408504"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.79032"
                           xFract="0.29775287"
                           y3="1.68929"
                           yFract="0.21292352"
                           z3="13.91597"
                           zFract="0.4798395"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.3426"
                           xFract="0.30423421"
                           y3="3.52616"
                           yFract="0.4444485"
                           z3="14.05274"
                           zFract="0.4845555"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20382"
                           xFract="0.63763611"
                           y3="1.27451"
                           yFract="0.16064332"
                           z3="14.86211"
                           zFract="0.51246356"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.76658"
                           xFract="0.62892625"
                           y3="3.27487"
                           yFract="0.41277511"
                           z3="14.77598"
                           zFract="0.50949369"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.6948"
                           xFract="0.96088902"
                           y3="1.11955"
                           yFract="0.14111167"
                           z3="15.76887"
                           zFract="0.54372974"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.31135"
                           xFract="0.96844267"
                           y3="3.0245"
                           yFract="0.38121767"
                           z3="15.58787"
                           zFract="0.53748864"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.01692"
                           xFract="0.30716097"
                           y3="0.64877"
                           yFract="0.08177305"
                           z3="16.09079"
                           zFract="0.55482993"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.54745"
                           xFract="0.29492053"
                           y3="2.64467"
                           yFract="0.33334268"
                           z3="16.18462"
                           zFract="0.5580653"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.51634"
                           xFract="0.97100242"
                           y3="2.02543"
                           yFract="0.25529169"
                           z3="13.40301"
                           zFract="0.46215202"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.60649"
                           xFract="0.02383733"
                           y3="1.73114"
                           yFract="0.21819843"
                           z3="0.02775"
                           zFract="0.00095685"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.6875"
                           xFract="0.3617991"
                           y3="3.37769"
                           yFract="0.42573487"
                           z3="0.69344"
                           zFract="0.02391065"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.03316"
                           xFract="0.36780536"
                           y3="1.29198"
                           yFract="0.1628453"
                           z3="0.74039"
                           zFract="0.02552954"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.11108"
                           xFract="0.68617251"
                           y3="3.12907"
                           yFract="0.39439801"
                           z3="1.4078"
                           zFract="0.04854265"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.5602"
                           xFract="0.69630615"
                           y3="1.12914"
                           yFract="0.14232042"
                           z3="1.37711"
                           zFract="0.04748442"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.45206"
                           xFract="0.01617466"
                           y3="2.84274"
                           yFract="0.35830806"
                           z3="2.16821"
                           zFract="0.07476251"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.81285"
                           xFract="0.02501341"
                           y3="0.74747"
                           yFract="0.09421351"
                           z3="2.23983"
                           zFract="0.07723205"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.96669"
                           xFract="0.36696401"
                           y3="2.44366"
                           yFract="0.30800674"
                           z3="2.96207"
                           zFract="0.10213576"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.28085"
                           xFract="0.36923844"
                           y3="0.35638"
                           yFract="0.04491928"
                           z3="2.99295"
                           zFract="0.10320054"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.35857"
                           xFract="0.67914608"
                           y3="2.27712"
                           yFract="0.2870155"
                           z3="3.60134"
                           zFract="0.12417857"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.80972"
                           xFract="0.70047399"
                           y3="0.16866"
                           yFract="0.02125845"
                           z3="3.56578"
                           zFract="0.12295241"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.61839"
                           xFract="0.02547029"
                           y3="1.72952"
                           yFract="0.21799424"
                           z3="4.44849"
                           zFract="0.15338932"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.52066"
                           xFract="0.01752252"
                           y3="7.81237"
                           yFract="0.98469614"
                           z3="4.47627"
                           zFract="0.15434721"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.06787"
                           xFract="0.35521424"
                           y3="1.45936"
                           yFract="0.18394241"
                           z3="5.05257"
                           zFract="0.17421873"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.63589"
                           xFract="0.33302605"
                           y3="3.59983"
                           yFract="0.45373411"
                           z3="5.16839"
                           zFract="0.17821235"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.56486"
                           xFract="0.67793685"
                           y3="1.31702"
                           yFract="0.16600142"
                           z3="5.80482"
                           zFract="0.20015723"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.14493"
                           xFract="0.67258683"
                           y3="3.30526"
                           yFract="0.41660556"
                           z3="5.86331"
                           zFract="0.20217403"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.27435"
                           xFract="0.61398499"
                           y3="0.3707"
                           yFract="0.04672422"
                           z3="17.02119"
                           zFract="0.58691125"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.84269"
                           xFract="0.60548932"
                           y3="2.37577"
                           yFract="0.29944966"
                           z3="16.99912"
                           zFract="0.58615025"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.34229"
                           xFract="0.04880519"
                           y3="3.60944"
                           yFract="0.45494538"
                           z3="28.99997"
                           zFract="0.9999541"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.59474"
                           xFract="0.98136009"
                           y3="6.91771"
                           yFract="0.87193033"
                           z3="11.13332"
                           zFract="0.38389036"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.10087"
                           xFract="0.98772279"
                           y3="5.0250"
                           yFract="0.6333671"
                           z3="11.17748"
                           zFract="0.38541305"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="7.9811"
                           xFract="0.3270651"
                           y3="6.53123"
                           yFract="0.82321715"
                           z3="11.77458"
                           zFract="0.40600178"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.34692"
                           xFract="0.32103887"
                           y3="4.58954"
                           yFract="0.57848033"
                           z3="11.87847"
                           zFract="0.40958404"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.38573"
                           xFract="0.65458063"
                           y3="6.22824"
                           yFract="0.78502732"
                           z3="12.48888"
                           zFract="0.43063171"/>
                     <atom elementType="Cu"
                           id="a59"
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                     <bond atomRefs2="a66 a67" order="S"/>
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                     <bond atomRefs2="a69 a96" order="S"/>
                     <bond atomRefs2="a69 a95" order="S"/>
                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a74 a79" order="S"/>
                     <bond atomRefs2="a74 a80" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a76 a79" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s5s6;s3s6s8;s5s7s8;s3s6;s5s8s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;s13s16s17;s17s18;s14;s14s15s16s20;s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26s28;s26s31;s27s28s30s31;s28s32s33;s29s30s33;s30s33s34s35;s31s32s34;;s33s34s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s43;s3s11s25s39s43s44;s2s3s24s25s40s41s44s45;s16s20s21;s16s17s18s21s47;;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s10s17s22s53s56s57s58;s19s22s55s58s60;s17s56s57;s56s62;s19s58s60s61s63;s58s63s64;s19s61s64s65;s65s66;s15s17s21s48s62;s62s63;s54s55s58s61s65s66;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27;s1;s1s29s74s75;s75;s29s75s76s77;s1s74s76;s27s31s33s74s79;s38s75s76s79;s27s29s33s35s40s76s79s80s81;s77s81;s29s35s42s78s81s82s83;s40s79s80s82;s31s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s85;s38s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.102">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.4461"
                           xFract="0.01513102"
                           y3="7.74477"
                           yFract="0.97617562"
                           z3="0.00668"
                           zFract="0.00023033"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.31605"
                           xFract="0.00728433"
                           y3="2.76433"
                           yFract="0.34842501"
                           z3="11.1131"
                           zFract="0.38319315"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.82497"
                           xFract="0.99714762"
                           y3="0.91939"
                           yFract="0.11588286"
                           z3="11.22532"
                           zFract="0.38706263"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.63568"
                           xFract="0.31010513"
                           y3="2.60214"
                           yFract="0.32798206"
                           z3="11.80462"
                           zFract="0.4070376"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08112"
                           xFract="0.31739251"
                           y3="0.62593"
                           yFract="0.07889422"
                           z3="11.85078"
                           zFract="0.40862925"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.01828"
                           xFract="0.63278855"
                           y3="2.32009"
                           yFract="0.29243158"
                           z3="12.61815"
                           zFract="0.4350891"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.55273"
                           xFract="0.64984423"
                           y3="0.35602"
                           yFract="0.0448739"
                           z3="12.55844"
                           zFract="0.43303022"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.89871"
                           xFract="0.96741129"
                           y3="0.07986"
                           yFract="0.01006581"
                           z3="13.47118"
                           zFract="0.46450261"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.78739"
                           xFract="0.29727809"
                           y3="1.69041"
                           yFract="0.21306469"
                           z3="13.91535"
                           zFract="0.47981813"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.34228"
                           xFract="0.30417049"
                           y3="3.5264"
                           yFract="0.44447875"
                           z3="14.05998"
                           zFract="0.48480514"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2065"
                           xFract="0.63813144"
                           y3="1.27288"
                           yFract="0.16043787"
                           z3="14.86639"
                           zFract="0.51261114"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.76471"
                           xFract="0.62988717"
                           y3="3.26305"
                           yFract="0.41128528"
                           z3="14.77676"
                           zFract="0.50952059"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.69705"
                           xFract="0.9611679"
                           y3="1.11954"
                           yFract="0.14111041"
                           z3="15.78366"
                           zFract="0.54423972"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.30749"
                           xFract="0.96748903"
                           y3="3.02923"
                           yFract="0.38181385"
                           z3="15.59828"
                           zFract="0.53784759"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.01794"
                           xFract="0.30682309"
                           y3="0.65337"
                           yFract="0.08235285"
                           z3="16.09205"
                           zFract="0.55487338"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.54954"
                           xFract="0.29554669"
                           y3="2.64102"
                           yFract="0.33288262"
                           z3="16.18944"
                           zFract="0.5582315"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.52101"
                           xFract="0.972045"
                           y3="2.02081"
                           yFract="0.25470937"
                           z3="13.40417"
                           zFract="0.46219202"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.60118"
                           xFract="0.02251605"
                           y3="1.73774"
                           yFract="0.21903032"
                           z3="0.01864"
                           zFract="0.00064273"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.68771"
                           xFract="0.36220014"
                           y3="3.37397"
                           yFract="0.42526599"
                           z3="0.69121"
                           zFract="0.02383376"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02298"
                           xFract="0.36671455"
                           y3="1.29033"
                           yFract="0.16263733"
                           z3="0.75167"
                           zFract="0.02591849"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.11469"
                           xFract="0.68608189"
                           y3="3.13439"
                           yFract="0.39506856"
                           z3="1.40718"
                           zFract="0.04852127"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.56082"
                           xFract="0.69574847"
                           y3="1.13543"
                           yFract="0.14311323"
                           z3="1.38389"
                           zFract="0.0477182"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.44872"
                           xFract="0.01506743"
                           y3="2.84963"
                           yFract="0.3591765"
                           z3="2.16271"
                           zFract="0.07457286"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.80744"
                           xFract="0.02450159"
                           y3="0.74592"
                           yFract="0.09401815"
                           z3="2.24853"
                           zFract="0.07753204"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.97807"
                           xFract="0.3689855"
                           y3="2.43755"
                           yFract="0.30723661"
                           z3="2.96764"
                           zFract="0.10232782"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.28185"
                           xFract="0.37013433"
                           y3="0.34872"
                           yFract="0.04395379"
                           z3="3.00267"
                           zFract="0.1035357"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.35894"
                           xFract="0.68080412"
                           y3="2.26113"
                           yFract="0.28500007"
                           z3="3.60277"
                           zFract="0.12422787"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.81249"
                           xFract="0.70079893"
                           y3="0.16883"
                           yFract="0.02127987"
                           z3="3.56444"
                           zFract="0.12290621"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.62493"
                           xFract="0.02668331"
                           y3="1.7255"
                           yFract="0.21748755"
                           z3="4.45062"
                           zFract="0.15346277"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.52939"
                           xFract="0.01859963"
                           y3="7.81238"
                           yFract="0.98469741"
                           z3="4.47501"
                           zFract="0.15430377"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.06455"
                           xFract="0.35465298"
                           y3="1.46086"
                           yFract="0.18413147"
                           z3="5.06725"
                           zFract="0.17472492"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.63206"
                           xFract="0.33311773"
                           y3="3.59423"
                           yFract="0.45302826"
                           z3="5.16971"
                           zFract="0.17825786"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.55924"
                           xFract="0.67780747"
                           y3="1.31142"
                           yFract="0.16529558"
                           z3="5.80998"
                           zFract="0.20033515"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.14984"
                           xFract="0.67299153"
                           y3="3.30726"
                           yFract="0.41685765"
                           z3="5.86363"
                           zFract="0.20218507"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.27822"
                           xFract="0.61403539"
                           y3="0.37494"
                           yFract="0.04725864"
                           z3="17.02718"
                           zFract="0.58711779"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.83974"
                           xFract="0.60459259"
                           y3="2.38105"
                           yFract="0.30011517"
                           z3="17.00231"
                           zFract="0.58626025"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.33973"
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                     <bond atomRefs2="a75 a76" order="S"/>
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                     <bond atomRefs2="a76 a79" order="S"/>
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                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s5s6;s3s6s8;s5s7s8;s3s6;s5s8s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;s13s16s17;s17s18;s14;s14s15s16s20;s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26s28;s26s31;s27s28s30s31;s28s32;s29s30s33;s30s33s34s35;s31s32s34;;s33s34s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s43;s3s11s25s39s43s44;s2s3s24s25s40s41s44s45;s16s20s21;s16s17s18s21s47;;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s10s17s22s53s56s57s58;s19s22s55s58s60;s17s56s57;s56s62;s19s58s60s61;s58s63s64;s19s61s64s65;s65s66;s15s17s21s48s62;s62s63;s54s55s58s61s65s66;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27;s1;s1s29s74s75;s75;s29s75s76s77;s1s74s76;s27s31s33s74s79;s38s75s76s78s79;s27s29s33s35s40s76s79s80s81;s77s81;s29s35s42s78s81s82s83;s40s79s80s82;s31s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s85;s38s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.103">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.44536"
                           xFract="0.01399802"
                           y3="7.7551"
                           yFract="0.97747765"
                           z3="29.00038"
                           zFract="0.99996823"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.30715"
                           xFract="0.00590993"
                           y3="2.76706"
                           yFract="0.34876911"
                           z3="11.10187"
                           zFract="0.38280593"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.82574"
                           xFract="0.99674258"
                           y3="0.92435"
                           yFract="0.11650804"
                           z3="11.22873"
                           zFract="0.38718021"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.63409"
                           xFract="0.30994608"
                           y3="2.60177"
                           yFract="0.32793543"
                           z3="11.80547"
                           zFract="0.40706691"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07965"
                           xFract="0.31734205"
                           y3="0.62463"
                           yFract="0.07873037"
                           z3="11.85103"
                           zFract="0.40863787"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.00904"
                           xFract="0.63178256"
                           y3="2.31875"
                           yFract="0.29226268"
                           z3="12.61825"
                           zFract="0.43509255"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.55814"
                           xFract="0.65088443"
                           y3="0.35233"
                           yFract="0.0444088"
                           z3="12.56588"
                           zFract="0.43328677"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.89807"
                           xFract="0.96857655"
                           y3="0.06752"
                           yFract="0.00851044"
                           z3="13.48321"
                           zFract="0.46491741"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.78466"
                           xFract="0.29688145"
                           y3="1.6910"
                           yFract="0.21313906"
                           z3="13.91552"
                           zFract="0.47982399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.34312"
                           xFract="0.30416432"
                           y3="3.52749"
                           yFract="0.44461614"
                           z3="14.06693"
                           zFract="0.48504479"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20964"
                           xFract="0.63866543"
                           y3="1.27143"
                           yFract="0.16025511"
                           z3="14.87073"
                           zFract="0.51276079"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.76324"
                           xFract="0.63087733"
                           y3="3.25143"
                           yFract="0.40982065"
                           z3="14.7775"
                           zFract="0.5095461"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.69897"
                           xFract="0.96143627"
                           y3="1.11923"
                           yFract="0.14107134"
                           z3="15.79819"
                           zFract="0.54474073"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.30313"
                           xFract="0.96647465"
                           y3="3.03395"
                           yFract="0.38240878"
                           z3="15.60878"
                           zFract="0.53820964"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.01908"
                           xFract="0.3064708"
                           y3="0.65826"
                           yFract="0.0829692"
                           z3="16.09399"
                           zFract="0.55494027"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.5516"
                           xFract="0.2962014"
                           y3="2.63705"
                           yFract="0.33238223"
                           z3="16.19482"
                           zFract="0.55841701"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.52525"
                           xFract="0.97302642"
                           y3="2.01627"
                           yFract="0.25413713"
                           z3="13.40524"
                           zFract="0.46222891"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.59603"
                           xFract="0.02121656"
                           y3="1.74432"
                           yFract="0.21985968"
                           z3="0.01007"
                           zFract="0.00034723"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.68819"
                           xFract="0.36264359"
                           y3="3.37016"
                           yFract="0.42478576"
                           z3="0.6892"
                           zFract="0.02376445"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.0132"
                           xFract="0.3655854"
                           y3="1.28955"
                           yFract="0.16253901"
                           z3="0.76317"
                           zFract="0.02631503"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.11837"
                           xFract="0.68603219"
                           y3="3.13939"
                           yFract="0.39569877"
                           z3="1.40626"
                           zFract="0.04848955"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.56097"
                           xFract="0.69513375"
                           y3="1.14171"
                           yFract="0.14390479"
                           z3="1.39062"
                           zFract="0.04795026"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.44517"
                           xFract="0.01406838"
                           y3="2.85519"
                           yFract="0.3598773"
                           z3="2.15723"
                           zFract="0.0743839"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.80192"
                           xFract="0.02391064"
                           y3="0.74502"
                           yFract="0.09390471"
                           z3="2.25685"
                           zFract="0.07781892"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.98905"
                           xFract="0.37094549"
                           y3="2.43156"
                           yFract="0.30648161"
                           z3="2.97276"
                           zFract="0.10250437"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.28312"
                           xFract="0.37091837"
                           y3="0.3425"
                           yFract="0.0431698"
                           z3="3.01186"
                           zFract="0.10385258"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.35946"
                           xFract="0.68253816"
                           y3="2.24457"
                           yFract="0.28291279"
                           z3="3.60474"
                           zFract="0.1242958"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.81483"
                           xFract="0.70108893"
                           y3="0.16882"
                           yFract="0.02127861"
                           z3="3.56369"
                           zFract="0.12288035"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.63166"
                           xFract="0.02779779"
                           y3="1.72269"
                           yFract="0.21713337"
                           z3="4.45233"
                           zFract="0.15352173"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.53743"
                           xFract="0.0196228"
                           y3="7.81208"
                           yFract="0.98465959"
                           z3="4.47323"
                           zFract="0.15424239"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.06142"
                           xFract="0.35406578"
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                     <bond atomRefs2="a81 a83" order="S"/>
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                     <bond atomRefs2="a83 a90" order="S"/>
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                     <bond atomRefs2="a85 a86" order="S"/>
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                     <bond atomRefs2="a88 a90" order="S"/>
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                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.104">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.44493"
                           xFract="0.01295472"
                           y3="7.76492"
                           yFract="0.97871539"
                           z3="28.9933"
                           zFract="0.99972411"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.29829"
                           xFract="0.00438317"
                           y3="2.77135"
                           yFract="0.34930983"
                           z3="11.09054"
                           zFract="0.38241525"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.8258"
                           xFract="0.99626094"
                           y3="0.9292"
                           yFract="0.11711935"
                           z3="11.23175"
                           zFract="0.38728435"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.63336"
                           xFract="0.30985089"
                           y3="2.60182"
                           yFract="0.32794173"
                           z3="11.80591"
                           zFract="0.40708208"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07859"
                           xFract="0.31742693"
                           y3="0.62249"
                           yFract="0.07846063"
                           z3="11.85111"
                           zFract="0.40864063"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.00057"
                           xFract="0.63086662"
                           y3="2.31746"
                           yFract="0.29210008"
                           z3="12.61805"
                           zFract="0.43508565"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.56329"
                           xFract="0.6519147"
                           y3="0.34842"
                           yFract="0.04391597"
                           z3="12.57318"
                           zFract="0.43353848"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.89733"
                           xFract="0.96977181"
                           y3="0.05476"
                           yFract="0.00690213"
                           z3="13.49516"
                           zFract="0.46532947"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.7822"
                           xFract="0.29657261"
                           y3="1.69105"
                           yFract="0.21314536"
                           z3="13.91651"
                           zFract="0.47985812"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.34516"
                           xFract="0.30422668"
                           y3="3.52937"
                           yFract="0.4448531"
                           z3="14.07353"
                           zFract="0.48527236"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21323"
                           xFract="0.63923381"
                           y3="1.27019"
                           yFract="0.16009882"
                           z3="14.87513"
                           zFract="0.5129125"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.76221"
                           xFract="0.63189057"
                           y3="3.24012"
                           yFract="0.40839511"
                           z3="14.77827"
                           zFract="0.50957265"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.70055"
                           xFract="0.9616919"
                           y3="1.11863"
                           yFract="0.14099571"
                           z3="15.81244"
                           zFract="0.54523209"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.29831"
                           xFract="0.96540547"
                           y3="3.03865"
                           yFract="0.38300118"
                           z3="15.61937"
                           zFract="0.5385748"/>
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                           id="a20"
                           x3="3.02037"
                           xFract="0.3061098"
                           y3="0.66342"
                           yFract="0.08361958"
                           z3="16.09662"
                           zFract="0.55503096"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.55354"
                           xFract="0.29686651"
                           y3="2.63283"
                           yFract="0.33185033"
                           z3="16.20073"
                           zFract="0.5586208"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.52901"
                           xFract="0.97393645"
                           y3="2.01185"
                           yFract="0.25358002"
                           z3="13.40622"
                           zFract="0.46226271"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a26"
                           x3="1.59103"
                           xFract="0.01994062"
                           y3="1.75085"
                           yFract="0.22068274"
                           z3="0.00208"
                           zFract="0.00007172"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.68889"
                           xFract="0.36311624"
                           y3="3.36633"
                           yFract="0.42430302"
                           z3="0.68742"
                           zFract="0.02370307"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.00382"
                           xFract="0.36441289"
                           y3="1.28969"
                           yFract="0.16255666"
                           z3="0.77485"
                           zFract="0.02671777"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.12207"
                           xFract="0.68602428"
                           y3="3.1440"
                           yFract="0.39627983"
                           z3="1.40507"
                           zFract="0.04844852"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.56069"
                           xFract="0.69447097"
                           y3="1.14794"
                           yFract="0.14469004"
                           z3="1.39725"
                           zFract="0.04817887"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.44148"
                           xFract="0.01318514"
                           y3="2.85943"
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                     <bond atomRefs2="a95 a96" order="S"/>
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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               <molecule id="calculation.position.105">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
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                  <atomArray>
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                           x3="6.4448"
                           xFract="0.01200292"
                           y3="7.7742"
                           yFract="0.97988508"
                           z3="28.9868"
                           zFract="0.99949998"/>
                     <atom elementType="Cu"
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                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="2.28961"
                           xFract="0.00272537"
                           y3="2.77716"
                           yFract="0.35004214"
                           z3="11.07922"
                           zFract="0.38202493"/>
                     <atom elementType="Cu"
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                           x3="8.82512"
                           xFract="0.99570606"
                           y3="0.93387"
                           yFract="0.11770797"
                           z3="11.2344"
                           zFract="0.38737572"/>
                     <atom elementType="Cu"
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                           xFract="0.30981113"
                           y3="2.6023"
                           yFract="0.32800223"
                           z3="11.80594"
                           zFract="0.40708311"/>
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                           x3="3.07794"
                           xFract="0.31764412"
                           y3="0.61954"
                           yFract="0.07808881"
                           z3="11.85099"
                           zFract="0.40863649"/>
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                           xFract="0.63004512"
                           y3="2.31625"
                           yFract="0.29194757"
                           z3="12.6176"
                           zFract="0.43507013"/>
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                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.65292506"
                           y3="0.34434"
                           yFract="0.04340172"
                           z3="12.58028"
                           zFract="0.43378329"/>
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                           y3="0.04169"
                           yFract="0.00525474"
                           z3="13.50697"
                           zFract="0.46573669"/>
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                           xFract="0.29635718"
                           y3="1.69059"
                           yFract="0.21308738"
                           z3="13.91832"
                           zFract="0.47992053"/>
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                           x3="5.34841"
                           xFract="0.30436386"
                           y3="3.53199"
                           yFract="0.44518334"
                           z3="14.07974"
                           zFract="0.48548649"/>
                     <atom elementType="Cu"
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                           xFract="0.63983514"
                           y3="1.26915"
                           yFract="0.15996773"
                           z3="14.87959"
                           zFract="0.51306629"/>
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                           x3="7.76166"
                           xFract="0.63292174"
                           y3="3.22922"
                           yFract="0.40702123"
                           z3="14.77915"
                           zFract="0.509603"/>
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                           x3="8.70178"
                           xFract="0.96193354"
                           y3="1.11774"
                           yFract="0.14088353"
                           z3="15.82641"
                           zFract="0.54571379"/>
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                           x3="10.29306"
                           xFract="0.96428319"
                           y3="3.04335"
                           yFract="0.38359358"
                           z3="15.63003"
                           zFract="0.53894237"/>
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                           y3="0.66882"
                           yFract="0.08430022"
                           z3="16.09994"
                           zFract="0.55514544"/>
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                           xFract="0.29752955"
                           y3="2.62841"
                           yFract="0.33129322"
                           z3="16.20713"
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                           y3="2.00762"
                           yFract="0.25304686"
                           z3="13.4071"
                           zFract="0.46229305"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           zFract="0.30585662"/>
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                     <atomArray count="96" elementType="Cu"/>
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                           yFract="0.0000"
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                           yFract="0.22230114"
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                           x3="1.61948"
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                           xFract="0.65486699"
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                           yFract="0.0423127"
                           z3="12.59363"
                           zFract="0.43424362"/>
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                           xFract="0.97345529"
                           y3="0.01496"
                           yFract="0.00188561"
                           z3="13.53013"
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                           xFract="0.29623643"
                           y3="1.68815"
                           yFract="0.21277983"
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                           zFract="0.48013121"/>
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                           y3="3.53914"
                           yFract="0.44608454"
                           z3="14.09083"
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                           xFract="0.64111427"
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                           yFract="0.15978749"
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                           zFract="0.51337869"/>
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                           xFract="0.63502259"
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                           yFract="0.4044739"
                           z3="14.78139"
                           zFract="0.50968023"/>
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                           xFract="0.9623685"
                           y3="1.11519"
                           yFract="0.14056212"
                           z3="15.85345"
                           zFract="0.54664616"/>
                     <atom elementType="Cu"
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                           xFract="0.96190558"
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                           yFract="0.38477335"
                           z3="15.65152"
                           zFract="0.53968337"/>
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                           xFract="0.30502417"
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                           yFract="0.08573459"
                           z3="16.10868"
                           zFract="0.5554468"/>
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                           xFract="0.29879359"
                           y3="2.61923"
                           yFract="0.33013614"
                           z3="16.22122"
                           zFract="0.55932732"/>
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                           xFract="0.97609414"
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                           z3="13.40856"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
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                           xFract="0.66666692"
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                           z3="8.13106"
                           zFract="0.2803688"/>
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                           xFract="0.01629505"
                           y3="1.76998"
                           yFract="0.22309395"
                           z3="28.98326"
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                           xFract="0.36460286"
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                           xFract="0.36064235"
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                           yFract="0.16333183"
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                           xFract="0.68628342"
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                           yFract="0.39765244"
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                           xFract="0.69226119"
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                           zFract="0.04882091"/>
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                           xFract="0.01125223"
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                           xFract="0.37774842"
                           y3="2.40974"
                           yFract="0.30373135"
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                           xFract="0.37281571"
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                           xFract="0.70191895"
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                           yFract="0.35331549"
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                           xFract="-0.00000002"
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                           yFract="0.04174551"
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                           xFract="0.97469105"
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                           yFract="0.00018654"
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                           xFract="0.29634212"
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                           xFract="0.6360868"
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                           xFract="0.96256205"
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                           xFract="0.96066036"
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                           xFract="0.29936465"
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                           xFract="0.97659269"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.44681"
                           xFract="0.00908897"
                           y3="7.80556"
                           yFract="0.98383779"
                           z3="28.96759"
                           zFract="0.9988376"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.35673"
                           xFract="0.99523633"
                           y3="2.81436"
                           yFract="0.35473095"
                           z3="11.0361"
                           zFract="0.3805381"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81489"
                           xFract="0.99283741"
                           y3="0.94979"
                           yFract="0.11971457"
                           z3="11.24162"
                           zFract="0.38762468"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.64083"
                           xFract="0.31015428"
                           y3="2.60796"
                           yFract="0.32871563"
                           z3="11.80194"
                           zFract="0.40694519"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07924"
                           xFract="0.3196449"
                           y3="0.60129"
                           yFract="0.07578852"
                           z3="11.84835"
                           zFract="0.40854546"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="6.97186"
                           xFract="0.62783227"
                           y3="2.31239"
                           yFract="0.29146104"
                           z3="12.61344"
                           zFract="0.43492669"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.58402"
                           xFract="0.65667197"
                           y3="0.32663"
                           yFract="0.04116949"
                           z3="12.60554"
                           zFract="0.43465429"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.37054"
                           xFract="0.97592078"
                           y3="7.92181"
                           yFract="0.99849031"
                           z3="13.55253"
                           zFract="0.46730765"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.77626"
                           xFract="0.29656303"
                           y3="1.68387"
                           yFract="0.21224037"
                           z3="13.93374"
                           zFract="0.48045224"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.37354"
                           xFract="0.30581868"
                           y3="3.54834"
                           yFract="0.44724414"
                           z3="14.09995"
                           zFract="0.48618336"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23695"
                           xFract="0.64246868"
                           y3="1.26716"
                           yFract="0.15971691"
                           z3="14.89783"
                           zFract="0.51369523"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.76507"
                           xFract="0.63715542"
                           y3="3.19141"
                           yFract="0.40225554"
                           z3="14.78454"
                           zFract="0.50978885"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.70335"
                           xFract="0.96273748"
                           y3="1.11169"
                           yFract="0.14012097"
                           z3="15.87919"
                           zFract="0.54753371"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.26867"
                           xFract="0.95938651"
                           y3="3.06204"
                           yFract="0.38594933"
                           z3="15.67312"
                           zFract="0.54042816"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.02945"
                           xFract="0.30433518"
                           y3="0.69214"
                           yFract="0.08723954"
                           z3="16.12013"
                           zFract="0.55584161"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.55937"
                           xFract="0.29987746"
                           y3="2.61011"
                           yFract="0.32898663"
                           z3="16.23667"
                           zFract="0.55986005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.53844"
                           xFract="0.97697252"
                           y3="1.99329"
                           yFract="0.25124066"
                           z3="13.40959"
                           zFract="0.46237891"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.56886"
                           xFract="0.01403448"
                           y3="1.78227"
                           yFract="0.22464302"
                           z3="28.97329"
                           zFract="0.99903414"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.69428"
                           xFract="0.36552935"
                           y3="3.3490"
                           yFract="0.42211869"
                           z3="0.68209"
                           zFract="0.02351929"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.9636"
                           xFract="0.3579172"
                           y3="1.30485"
                           yFract="0.16446747"
                           z3="0.83527"
                           zFract="0.02880112"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.13996"
                           xFract="0.68669288"
                           y3="3.15928"
                           yFract="0.39820577"
                           z3="1.39632"
                           zFract="0.04814681"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.55348"
                           xFract="0.69068258"
                           y3="1.17668"
                           yFract="0.14831252"
                           z3="1.42672"
                           zFract="0.04919503"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.42231"
                           xFract="0.01056058"
                           y3="2.86198"
                           yFract="0.36073313"
                           z3="2.12902"
                           zFract="0.07341119"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.77034"
                           xFract="0.01923318"
                           y3="0.75273"
                           yFract="0.0948765"
                           z3="2.29374"
                           zFract="0.07909093"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="5.03945"
                           xFract="0.38027543"
                           y3="2.40076"
                           yFract="0.30259948"
                           z3="2.99479"
                           zFract="0.10326399"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.29745"
                           xFract="0.37296738"
                           y3="0.33973"
                           yFract="0.04282066"
                           z3="3.05545"
                           zFract="0.10535562"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.36858"
                           xFract="0.69414015"
                           y3="2.14068"
                           yFract="0.26981817"
                           z3="3.62927"
                           zFract="0.12514163"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.8185"
                           xFract="0.70214212"
                           y3="0.16287"
                           yFract="0.02052866"
                           z3="3.57457"
                           zFract="0.1232555"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.67419"
                           xFract="0.03181589"
                           y3="1.73493"
                           yFract="0.21867614"
                           z3="4.45265"
                           zFract="0.15353277"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.56762"
                           xFract="0.02440992"
                           y3="7.80158"
                           yFract="0.98333614"
                           z3="4.4555"
                           zFract="0.15363104"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.0483"
                           xFract="0.35020496"
                           y3="1.48507"
                           yFract="0.18718298"
                           z3="5.18644"
                           zFract="0.17883473"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.61997"
                           xFract="0.33746903"
                           y3="3.53627"
                           yFract="0.4457228"
                           z3="5.18268"
                           zFract="0.17870508"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.50819"
                           xFract="0.67543148"
                           y3="1.27246"
                           yFract="0.16038494"
                           z3="5.85356"
                           zFract="0.20183784"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.17449"
                           xFract="0.67570397"
                           y3="3.31055"
                           yFract="0.41727233"
                           z3="5.8667"
                           zFract="0.20229092"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.30595"
                           xFract="0.61417173"
                           y3="0.40755"
                           yFract="0.05136891"
                           z3="17.06321"
                           zFract="0.58836015"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.83309"
                           xFract="0.5999477"
                           y3="2.41897"
                           yFract="0.30489473"
                           z3="17.0187"
                           zFract="0.58682539"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.31901"
                           xFract="0.04301103"
                           y3="3.63839"
                           yFract="0.45859433"
                           z3="28.97605"
                           zFract="0.99912931"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.65227"
                           xFract="0.98980394"
                           y3="6.90443"
                           yFract="0.87025648"
                           z3="11.2013"
                           zFract="0.38623439"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.1532"
                           xFract="0.99156367"
                           y3="5.0510"
                           yFract="0.63664422"
                           z3="11.16655"
                           zFract="0.38503617"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="7.93014"
                           xFract="0.32652231"
                           y3="6.4742"
                           yFract="0.81602891"
                           z3="11.81375"
                           zFract="0.40735241"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.34359"
                           xFract="0.31596503"
                           y3="4.63578"
                           yFract="0.58430856"
                           z3="11.8407"
                           zFract="0.40828168"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.42722"
                           xFract="0.65601194"
                           y3="6.26486"
                           yFract="0.78964303"
                           z3="12.54357"
                           zFract="0.43251749"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.81096"
                           xFract="0.6559357"
                           y3="4.28611"
                           yFract="0.54023504"
                           z3="12.50775"
                           zFract="0.43128237"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.21104"
                           xFract="0.98780197"
                           y3="3.9344"
                           yFract="0.49590438"
                           z3="13.26022"
                           zFract="0.45722845"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.07819"
                           xFract="0.30414396"
                           y3="5.65271"
                           yFract="0.71248568"
                           z3="14.06601"
                           zFract="0.48501306"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.67421"
                           xFract="0.29647824"
                           y3="7.68345"
                           yFract="0.96844665"
                           z3="14.06457"
                           zFract="0.48496341"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.6401"
                           xFract="0.66451117"
                           y3="5.21655"
                           yFract="0.65751068"
                           z3="14.61232"
                           zFract="0.5038505"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.2018"
                           xFract="0.64307617"
                           y3="7.34181"
                           yFract="0.92538525"
                           z3="14.67317"
                           zFract="0.50594868"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="11.97497"
                           xFract="0.98281463"
                           y3="4.91948"
                           yFract="0.62006702"
                           z3="15.38823"
                           zFract="0.53060481"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="13.54804"
                           xFract="0.95992009"
                           y3="7.07314"
                           yFract="0.89152123"
                           z3="15.99335"
                           zFract="0.55147008"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="5.95877"
                           xFract="0.26583954"
                           y3="4.66158"
                           yFract="0.58756048"
                           z3="16.36027"
                           zFract="0.56412193"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.94535"
                           xFract="0.3032344"
                           y3="6.72378"
                           yFract="0.84748677"
                           z3="16.33709"
                           zFract="0.56332265"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="12.77393"
                           xFract="0.98265654"
                           y3="5.89957"
                           yFract="0.7436007"
                           z3="13.38198"
                           zFract="0.46142688"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="4.84156"
                           xFract="0.02844198"
                           y3="5.64761"
                           yFract="0.71184286"
                           z3="0.0273"
                           zFract="0.00094134"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="8.88822"
                           xFract="0.35130176"
                           y3="7.40186"
                           yFract="0.93295415"
                           z3="0.91534"
                           zFract="0.03156203"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="7.43293"
                           xFract="0.37525511"
                           y3="5.38195"
                           yFract="0.67835822"
                           z3="0.71742"
                           zFract="0.02473751"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="11.37962"
                           xFract="0.69722071"
                           y3="7.02263"
                           yFract="0.88515478"
                           z3="1.40652"
                           zFract="0.04849851"/>
                     <atom elementType="Cu"
                           id="a78"
                           x3="9.73346"
                           xFract="0.6953829"
                           y3="5.02473"
                           yFract="0.63333307"
                           z3="1.26543"
                           zFract="0.04363356"/>
                     <atom elementType="Cu"
                           id="a79"
                           x3="5.63457"
                           xFract="0.02112592"
                           y3="6.6914"
                           yFract="0.84340549"
                           z3="2.2058"
                           zFract="0.07605866"/>
                     <atom elementType="Cu"
                           id="a80"
                           x3="4.05494"
                           xFract="0.02276612"
                           y3="4.74049"
                           yFract="0.59750655"
                           z3="2.17972"
                           zFract="0.07515939"/>
                     <atom elementType="Cu"
                           id="a81"
                           x3="8.1640"
                           xFract="0.35974416"
                           y3="6.43115"
                           yFract="0.81060275"
                           z3="2.90684"
                           zFract="0.10023136"/>
                     <atom elementType="Cu"
                           id="a82"
                           x3="6.59265"
                           xFract="0.36641508"
                           y3="4.44049"
                           yFract="0.55969359"
                           z3="2.92321"
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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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s5s7s8;s3;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16s20;s6s7s17s19;s11;s2s4s5;s3s5s24;;;s27;s27;s27s28s29;s28;s31;s27s28s30;s28s32;s29s30s33;s30s33s34s35;s31s32s34;;s33s34s37;s33s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26;;s2s4s50;s50;s4s6s50s51s52;s13s52;s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s6s22s53s56s57s58;s6s22s55s58s60;s17s56s57;s56s62;s19s58s60s61s62;s58s63s64;s19s61s64s65;;s15s21s48;s62s63;s13s54s55s58s61s65s66;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s27;;s27s29s75;s75;s29s75s76s77;s38s74s76;s27s31s33s74s79;s38s75s76s78s79;s27s29s33s35s40s76s79s80s81;s77s81;s29s35s42s78s81s82s83;s38s40s79s80s82;s31s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s88s89;s40s44s46s59s71s85s86;s38s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.110">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.44782"
                           xFract="0.00857038"
                           y3="7.81194"
                           yFract="0.98464195"
                           z3="28.96466"
                           zFract="0.99873657"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.35091"
                           xFract="0.99327025"
                           y3="2.82673"
                           yFract="0.35629011"
                           z3="11.02636"
                           zFract="0.38020225"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81059"
                           xFract="0.99198673"
                           y3="0.95296"
                           yFract="0.12011413"
                           z3="11.24266"
                           zFract="0.38766054"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.64419"
                           xFract="0.31034941"
                           y3="2.61014"
                           yFract="0.32899041"
                           z3="11.79996"
                           zFract="0.40687692"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08046"
                           xFract="0.32036931"
                           y3="0.5956"
                           yFract="0.07507133"
                           z3="11.84709"
                           zFract="0.40850202"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="6.96917"
                           xFract="0.62756964"
                           y3="2.3117"
                           yFract="0.29137407"
                           z3="12.61193"
                           zFract="0.43487462"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.58705"
                           xFract="0.65751101"
                           y3="0.32202"
                           yFract="0.04058843"
                           z3="12.61086"
                           zFract="0.43483773"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.36951"
                           xFract="0.97713871"
                           y3="7.90847"
                           yFract="0.9968089"
                           z3="13.56341"
                           zFract="0.46768281"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.77677"
                           xFract="0.29690331"
                           y3="1.68112"
                           yFract="0.21189375"
                           z3="13.93953"
                           zFract="0.48065188"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.38271"
                           xFract="0.30642983"
                           y3="3.55351"
                           yFract="0.44789579"
                           z3="14.10372"
                           zFract="0.48631335"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24261"
                           xFract="0.64316364"
                           y3="1.2672"
                           yFract="0.15972195"
                           z3="14.90242"
                           zFract="0.51385349"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.76753"
                           xFract="0.63823262"
                           y3="3.18374"
                           yFract="0.40128879"
                           z3="14.78652"
                           zFract="0.50985712"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.70295"
                           xFract="0.96289378"
                           y3="1.10965"
                           yFract="0.13986384"
                           z3="15.89154"
                           zFract="0.54795955"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.26197"
                           xFract="0.95809222"
                           y3="3.06667"
                           yFract="0.38653291"
                           z3="15.68391"
                           zFract="0.54080022"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.03175"
                           xFract="0.30400514"
                           y3="0.69823"
                           yFract="0.08800715"
                           z3="16.12682"
                           zFract="0.55607229"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.55941"
                           xFract="0.300318"
                           y3="2.60579"
                           yFract="0.32844212"
                           z3="16.24474"
                           zFract="0.56013831"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.53824"
                           xFract="0.97723015"
                           y3="1.99049"
                           yFract="0.25088774"
                           z3="13.40993"
                           zFract="0.46239063"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.56506"
                           xFract="0.0129622"
                           y3="1.78825"
                           yFract="0.22539676"
                           z3="28.96936"
                           zFract="0.99889863"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.69542"
                           xFract="0.36593735"
                           y3="3.34635"
                           yFract="0.42178468"
                           z3="0.68174"
                           zFract="0.02350722"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.95697"
                           xFract="0.35649543"
                           y3="1.31083"
                           yFract="0.16522121"
                           z3="0.84756"
                           zFract="0.0292249"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.1432"
                           xFract="0.68696596"
                           y3="3.16054"
                           yFract="0.39836459"
                           z3="1.39424"
                           zFract="0.04807508"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.55105"
                           xFract="0.68988436"
                           y3="1.18162"
                           yFract="0.14893517"
                           z3="1.43152"
                           zFract="0.04936054"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.41859"
                           xFract="0.01038653"
                           y3="2.85915"
                           yFract="0.36037643"
                           z3="2.12572"
                           zFract="0.0732974"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.76604"
                           xFract="0.01837242"
                           y3="0.7560"
                           yFract="0.09528866"
                           z3="2.2970"
                           zFract="0.07920334"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="5.04432"
                           xFract="0.38126608"
                           y3="2.3969"
                           yFract="0.30211296"
                           z3="2.99723"
                           zFract="0.10334812"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.30093"
                           xFract="0.3728466"
                           y3="0.34519"
                           yFract="0.04350885"
                           z3="3.0610"
                           zFract="0.10554699"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.37136"
                           xFract="0.69617749"
                           y3="2.12388"
                           yFract="0.26770064"
                           z3="3.63577"
                           zFract="0.12536575"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.81717"
                           xFract="0.70220878"
                           y3="0.16058"
                           yFract="0.02024002"
                           z3="3.57933"
                           zFract="0.12341963"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.68133"
                           xFract="0.03197971"
                           y3="1.74205"
                           yFract="0.21957356"
                           z3="4.45098"
                           zFract="0.15347518"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.56948"
                           xFract="0.02499255"
                           y3="7.79808"
                           yFract="0.98289499"
                           z3="4.4520"
                           zFract="0.15351035"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.04723"
                           xFract="0.34953335"
                           y3="1.49042"
                           yFract="0.18785731"
                           z3="5.20465"
                           zFract="0.17946264"/>
                     <atom elementType="Cu"
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                           xFract="0.33857864"
                           y3="3.52627"
                           yFract="0.44446237"
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                           zFract="0.17878301"/>
                     <atom elementType="Cu"
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                           xFract="0.67495554"
                           y3="1.26748"
                           yFract="0.15975724"
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                     <atom elementType="Cu"
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                           xFract="0.67609353"
                           y3="3.30883"
                           yFract="0.41705553"
                           z3="5.86733"
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                     <atom elementType="Cu"
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                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
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                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
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                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
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                           zFract="0.25488063"/>
                     <atom elementType="Cu"
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                           x3="5.30956"
                           xFract="0.61415977"
                           y3="0.41209"
                           yFract="0.05194114"
                           z3="17.06756"
                           zFract="0.58851015"/>
                     <atom elementType="Cu"
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                           xFract="0.59953126"
                           y3="2.42479"
                           yFract="0.3056283"
                           z3="17.02038"
                           zFract="0.58688332"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.31595"
                           xFract="0.04228223"
                           y3="3.64187"
                           yFract="0.45903296"
                           z3="28.9740"
                           zFract="0.99905862"/>
                     <atom elementType="Cu"
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.66384"
                           xFract="0.99106843"
                           y3="6.90606"
                           yFract="0.87046193"
                           z3="11.20924"
                           zFract="0.38650817"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.15622"
                           xFract="0.99215544"
                           y3="5.04883"
                           yFract="0.63637071"
                           z3="11.16105"
                           zFract="0.38484652"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="7.92531"
                           xFract="0.32625152"
                           y3="6.47097"
                           yFract="0.81562179"
                           z3="11.82113"
                           zFract="0.40760688"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.34397"
                           xFract="0.31565904"
                           y3="4.63928"
                           yFract="0.58474971"
                           z3="11.83655"
                           zFract="0.40813858"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.43154"
                           xFract="0.65579221"
                           y3="6.27233"
                           yFract="0.79058457"
                           z3="12.55022"
                           zFract="0.43274679"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.8112"
                           xFract="0.65595223"
                           y3="4.28624"
                           yFract="0.54025142"
                           z3="12.50554"
                           zFract="0.43120617"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.21124"
                           xFract="0.98876544"
                           y3="3.92509"
                           yFract="0.49473092"
                           z3="13.25573"
                           zFract="0.45707363"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.08452"
                           xFract="0.30542079"
                           y3="5.6478"
                           yFract="0.71186681"
                           z3="14.07146"
                           zFract="0.48520099"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.67539"
                           xFract="0.29669858"
                           y3="7.68271"
                           yFract="0.96835338"
                           z3="14.06268"
                           zFract="0.48489824"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.63015"
                           xFract="0.6631039"
                           y3="5.21832"
                           yFract="0.65773377"
                           z3="14.6194"
                           zFract="0.50409462"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.19982"
                           xFract="0.64271568"
                           y3="7.34296"
                           yFract="0.9255302"
                           z3="14.67771"
                           zFract="0.50610522"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="11.97631"
                           xFract="0.98223596"
                           y3="4.92686"
                           yFract="0.62099722"
                           z3="15.37431"
                           zFract="0.53012483"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="13.55161"
                           xFract="0.95970857"
                           y3="7.07961"
                           yFract="0.89233673"
                           z3="15.99977"
                           zFract="0.55169145"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="5.94397"
                           xFract="0.26366996"
                           y3="4.66497"
                           yFract="0.58798776"
                           z3="16.36696"
                           zFract="0.56435261"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.94997"
                           xFract="0.30300433"
                           y3="6.73172"
                           yFract="0.84848756"
                           z3="16.33541"
                           zFract="0.56326473"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="12.78053"
                           xFract="0.98355733"
                           y3="5.89872"
                           yFract="0.74349357"
                           z3="13.38174"
                           zFract="0.46141861"/>
                     <atom elementType="Cu"
                           id="a71"
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                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s5s7s8;s3;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16s20;s6s7s17s19;s11;s2s4s5;s3s5s24;;;s27;s27;s27s28s29;s28;s31;s27s28s30;s28s32;s29s30s33;s30s33s34s35;s31s32s34;;s33s34s37;s33s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26;;s2s4s50;s50;s4s6s50s51s52;s13s52;s52s53s54;s50s51s53;s2s4s8s10s51s56;s52s53s55s56;s2s51;s4s6s22s53s56s57s58;s6s22s55s58s60;s17s56s57;s56s62;s19s58s60s61s62;s58s63s64;s19s61s64s65;;s15s21s48;s62s63;s13s54s55s58s61s65s66;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s27;;s27s29s75;s75;s29s75s76s77;s38s74s76;s27s31s33s74s79;s38s75s76s78s79;s27s29s33s35s40s76s79s80s81;s77s81;s29s35s42s78s81s82s83;s38s40s79s80s82;s31s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s88s89;s40s44s46s59s71s85s86;s38s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.111">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.4490"
                           xFract="0.00813429"
                           y3="7.81771"
                           yFract="0.98536922"
                           z3="28.96253"
                           zFract="0.99866312"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.34602"
                           xFract="0.99131517"
                           y3="2.84013"
                           yFract="0.35797908"
                           z3="11.01725"
                           zFract="0.37988813"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.80571"
                           xFract="0.9910987"
                           y3="0.95579"
                           yFract="0.12047083"
                           z3="11.24343"
                           zFract="0.38768709"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.64806"
                           xFract="0.31058433"
                           y3="2.61255"
                           yFract="0.32929417"
                           z3="11.79764"
                           zFract="0.40679692"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0820"
                           xFract="0.32115644"
                           y3="0.58968"
                           yFract="0.07432516"
                           z3="11.84559"
                           zFract="0.40845029"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="6.96759"
                           xFract="0.627433"
                           y3="2.31112"
                           yFract="0.29130097"
                           z3="12.61028"
                           zFract="0.43481773"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.58971"
                           xFract="0.65830537"
                           y3="0.3174"
                           yFract="0.04000611"
                           z3="12.61573"
                           zFract="0.43500565"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.36848"
                           xFract="0.97833648"
                           y3="7.89533"
                           yFract="0.99515269"
                           z3="13.57404"
                           zFract="0.46804934"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.77795"
                           xFract="0.29736162"
                           y3="1.67802"
                           yFract="0.21150302"
                           z3="13.94601"
                           zFract="0.48087532"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.39293"
                           xFract="0.30713939"
                           y3="3.55899"
                           yFract="0.4485865"
                           z3="14.10695"
                           zFract="0.48642473"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24847"
                           xFract="0.64386313"
                           y3="1.26744"
                           yFract="0.1597522"
                           z3="14.90699"
                           zFract="0.51401107"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.7707"
                           xFract="0.63931281"
                           y3="3.17691"
                           yFract="0.40042791"
                           z3="14.7888"
                           zFract="0.50993574"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.70226"
                           xFract="0.96302839"
                           y3="1.10747"
                           yFract="0.13958907"
                           z3="15.90354"
                           zFract="0.54837333"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.25512"
                           xFract="0.95678142"
                           y3="3.07128"
                           yFract="0.38711397"
                           z3="15.69467"
                           zFract="0.54117123"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.03417"
                           xFract="0.30368791"
                           y3="0.70434"
                           yFract="0.08877727"
                           z3="16.13412"
                           zFract="0.556324"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.55901"
                           xFract="0.30067497"
                           y3="2.60176"
                           yFract="0.32793417"
                           z3="16.25296"
                           zFract="0.56042175"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.53731"
                           xFract="0.97736436"
                           y3="1.98802"
                           yFract="0.25057641"
                           z3="13.41015"
                           zFract="0.46239822"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.5615"
                           xFract="0.01193267"
                           y3="1.7941"
                           yFract="0.22613411"
                           z3="28.96613"
                           zFract="0.99878725"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.69649"
                           xFract="0.36629636"
                           y3="3.3441"
                           yFract="0.42150108"
                           z3="0.68161"
                           zFract="0.02350274"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.95084"
                           xFract="0.3550386"
                           y3="1.31777"
                           yFract="0.16609595"
                           z3="0.85983"
                           zFract="0.02964798"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.14627"
                           xFract="0.68728157"
                           y3="3.16117"
                           yFract="0.39844399"
                           z3="1.39211"
                           zFract="0.04800164"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.54836"
                           xFract="0.68909033"
                           y3="1.1862"
                           yFract="0.14951245"
                           z3="1.43587"
                           zFract="0.04951054"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.41498"
                           xFract="0.01031884"
                           y3="2.8554"
                           yFract="0.35990376"
                           z3="2.12295"
                           zFract="0.07320189"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.76224"
                           xFract="0.01752702"
                           y3="0.75973"
                           yFract="0.0957588"
                           z3="2.29926"
                           zFract="0.07928127"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="5.04799"
                           xFract="0.38206114"
                           y3="2.39351"
                           yFract="0.30168567"
                           z3="2.9994"
                           zFract="0.10342295"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.30465"
                           xFract="0.37259714"
                           y3="0.35222"
                           yFract="0.04439494"
                           z3="3.06617"
                           zFract="0.10572526"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.37449"
                           xFract="0.69820865"
                           y3="2.10757"
                           yFract="0.26564488"
                           z3="3.64302"
                           zFract="0.12561574"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.81525"
                           xFract="0.70224594"
                           y3="0.15786"
                           yFract="0.01989718"
                           z3="3.58498"
                           zFract="0.12361445"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.6884"
                           xFract="0.03199473"
                           y3="1.75056"
                           yFract="0.22064619"
                           z3="4.44883"
                           zFract="0.15340105"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.57051"
                           xFract="0.02552813"
                           y3="7.79403"
                           yFract="0.98238451"
                           z3="4.44855"
                           zFract="0.15339139"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.0465"
                           xFract="0.34886138"
                           y3="1.49619"
                           yFract="0.18858458"
                           z3="5.22284"
                           zFract="0.18008985"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.62235"
                           xFract="0.33979577"
                           y3="3.51611"
                           yFract="0.44318177"
                           z3="5.18726"
                           zFract="0.17886301"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.49249"
                           xFract="0.67446866"
                           y3="1.26278"
                           yFract="0.15916484"
                           z3="5.86788"
                           zFract="0.20233161"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.17749"
                           xFract="0.67649091"
                           y3="3.30642"
                           yFract="0.41675177"
                           z3="5.86804"
                           zFract="0.20233713"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.31303"
                           xFract="0.61414564"
                           y3="0.41648"
                           yFract="0.05249447"
                           z3="17.07173"
                           zFract="0.58865393"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.83648"
                           xFract="0.5991765"
                           y3="2.43077"
                           yFract="0.30638204"
                           z3="17.02194"
                           zFract="0.58693711"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.31293"
                           xFract="0.04155937"
                           y3="3.64534"
                           yFract="0.45947033"
                           z3="28.97223"
                           zFract="0.99899759"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.67601"
                           xFract="0.99232031"
                           y3="6.90855"
                           yFract="0.87077578"
                           z3="11.21683"
                           zFract="0.38676989"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.15829"
                           xFract="0.99274182"
                           y3="5.04555"
                           yFract="0.63595729"
                           z3="11.15472"
                           zFract="0.38462826"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="7.92113"
                           xFract="0.32594907"
                           y3="6.46885"
                           yFract="0.81535458"
                           z3="11.82898"
                           zFract="0.40787756"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.34457"
                           xFract="0.31546089"
                           y3="4.64198"
                           yFract="0.58509003"
                           z3="11.83265"
                           zFract="0.40800411"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.43559"
                           xFract="0.65550687"
                           y3="6.28012"
                           yFract="0.79156645"
                           z3="12.55672"
                           zFract="0.43297092"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.81106"
                           xFract="0.65597527"
                           y3="4.28584"
                           yFract="0.540201"
                           z3="12.50366"
                           zFract="0.43114134"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.21081"
                           xFract="0.98965716"
                           y3="3.91572"
                           yFract="0.49354989"
                           z3="13.25064"
                           zFract="0.45689812"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.0911"
                           xFract="0.30679605"
                           y3="5.64222"
                           yFract="0.71116349"
                           z3="14.07756"
                           zFract="0.48541132"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.67664"
                           xFract="0.29702538"
                           y3="7.6810"
                           yFract="0.96813785"
                           z3="14.06052"
                           zFract="0.48482376"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.61897"
                           xFract="0.6615165"
                           y3="5.22037"
                           yFract="0.65799216"
                           z3="14.62689"
                           zFract="0.50435289"/>
                     <atom elementType="Cu"
                           id="a65"
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                     <bond atomRefs2="a72 a90" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a74 a79" order="S"/>
                     <bond atomRefs2="a74 a80" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a76 a79" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s5s7s8;s3;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16s20;s6s7s17s19;s11;s2s4s5;s3s5s24;;;s27;s27;s27s28s29;s28;s31;s27s28s30;s28s32s33;s29s30s33;s30s33s34s35;s31s32s34;;s33s34s37;s33s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26;;s2s4s50;s50;s4s6s50s51s52;s13s52;s52s53s54;s50s51s53;s2s4s8s10s51s56;s52s53s55s56;s2s51;s4s6s22s53s56s57s58;s6s22s55s58s60;s15s17s56s57;s56s62;s19s58s60s61s62;s58s63s64;s19s61s64s65;s13;s15s21s48;s62s63;s13s54s55s58s61s65s66;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s27;;s27s29s75;s75;s29s75s76s77;s38s74s76;s27s31s33s74s79;s38s75s76s78s79;s27s29s33s35s40s76s79s80s81;s77s81;s29s35s42s78s81s82s83;s38s40s79s80s82;s31s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s89;s40s44s46s59s71s85s86;s38s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.112">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.4503"
                           xFract="0.00777352"
                           y3="7.82288"
                           yFract="0.98602086"
                           z3="28.96122"
                           zFract="0.99861795"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.34215"
                           xFract="0.9893943"
                           y3="2.85444"
                           yFract="0.35978276"
                           z3="11.00883"
                           zFract="0.37959779"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.80032"
                           xFract="0.99017996"
                           y3="0.9583"
                           yFract="0.1207872"
                           z3="11.24393"
                           zFract="0.38770433"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.65238"
                           xFract="0.31085567"
                           y3="2.61515"
                           yFract="0.32962188"
                           z3="11.7950"
                           zFract="0.40670589"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08382"
                           xFract="0.32198924"
                           y3="0.58365"
                           yFract="0.07356512"
                           z3="11.84383"
                           zFract="0.40838961"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="6.96712"
                           xFract="0.62742235"
                           y3="2.31065"
                           yFract="0.29124173"
                           z3="12.60851"
                           zFract="0.4347567"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.59198"
                           xFract="0.65904551"
                           y3="0.31284"
                           yFract="0.03943136"
                           z3="12.62012"
                           zFract="0.43515703"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.36748"
                           xFract="0.97951072"
                           y3="7.88246"
                           yFract="0.99353051"
                           z3="13.58444"
                           zFract="0.46840795"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.77984"
                           xFract="0.29793887"
                           y3="1.67461"
                           yFract="0.21107321"
                           z3="13.95314"
                           zFract="0.48112117"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.4041"
                           xFract="0.30794308"
                           y3="3.5647"
                           yFract="0.44930621"
                           z3="14.10964"
                           zFract="0.48651748"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.25449"
                           xFract="0.6445612"
                           y3="1.26789"
                           yFract="0.15980892"
                           z3="14.91152"
                           zFract="0.51416727"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.77462"
                           xFract="0.6403989"
                           y3="3.17094"
                           yFract="0.39967544"
                           z3="14.79137"
                           zFract="0.51002436"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.7013"
                           xFract="0.96314175"
                           y3="1.10517"
                           yFract="0.13929917"
                           z3="15.91516"
                           zFract="0.548774"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.24818"
                           xFract="0.95546253"
                           y3="3.07586"
                           yFract="0.38769125"
                           z3="15.70537"
                           zFract="0.54154018"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.03666"
                           xFract="0.30338032"
                           y3="0.71044"
                           yFract="0.08954613"
                           z3="16.1420"
                           zFract="0.55659572"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.55816"
                           xFract="0.30093905"
                           y3="2.5981"
                           yFract="0.32747285"
                           z3="16.26127"
                           zFract="0.56070829"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.53569"
                           xFract="0.97738109"
                           y3="1.98587"
                           yFract="0.25030542"
                           z3="13.41024"
                           zFract="0.46240132"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.5582"
                           xFract="0.01095038"
                           y3="1.7998"
                           yFract="0.22685256"
                           z3="28.96361"
                           zFract="0.99870036"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.69745"
                           xFract="0.36659743"
                           y3="3.34229"
                           yFract="0.42127294"
                           z3="0.6817"
                           zFract="0.02350584"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.94523"
                           xFract="0.35355222"
                           y3="1.32564"
                           yFract="0.16708791"
                           z3="0.87202"
                           zFract="0.03006831"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.14914"
                           xFract="0.68763298"
                           y3="3.1612"
                           yFract="0.39844778"
                           z3="1.38996"
                           zFract="0.0479275"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.54541"
                           xFract="0.68830654"
                           y3="1.19036"
                           yFract="0.15003679"
                           z3="1.43974"
                           zFract="0.04964398"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.4115"
                           xFract="0.0103519"
                           y3="2.85081"
                           yFract="0.35932523"
                           z3="2.12075"
                           zFract="0.07312603"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.75901"
                           xFract="0.01670764"
                           y3="0.7639"
                           yFract="0.0962844"
                           z3="2.30047"
                           zFract="0.07932299"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="5.05041"
                           xFract="0.38265141"
                           y3="2.39062"
                           yFract="0.3013214"
                           z3="3.00135"
                           zFract="0.10349018"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.30859"
                           xFract="0.37222763"
                           y3="0.36071"
                           yFract="0.04546504"
                           z3="3.0710"
                           zFract="0.1058918"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.37795"
                           xFract="0.70021804"
                           y3="2.09188"
                           yFract="0.26366726"
                           z3="3.65105"
                           zFract="0.12589263"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.81271"
                           xFract="0.7022509"
                           y3="0.1547"
                           yFract="0.01949888"
                           z3="3.59151"
                           zFract="0.12383962"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.69536"
                           xFract="0.03186609"
                           y3="1.76036"
                           yFract="0.22188141"
                           z3="4.44623"
                           zFract="0.1533114"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.57076"
                           xFract="0.02602486"
                           y3="7.78941"
                           yFract="0.98180219"
                           z3="4.44519"
                           zFract="0.15327554"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.04611"
                           xFract="0.34819208"
                           y3="1.50235"
                           yFract="0.18936101"
                           z3="5.2409"
                           zFract="0.18071258"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.62466"
                           xFract="0.34111057"
                           y3="3.5059"
                           yFract="0.44189487"
                           z3="5.1896"
                           zFract="0.17894369"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.48495"
                           xFract="0.67397915"
                           y3="1.2584"
                           yFract="0.15861277"
                           z3="5.87527"
                           zFract="0.20258643"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.17823"
                           xFract="0.6768969"
                           y3="3.3033"
                           yFract="0.41635852"
                           z3="5.86886"
                           zFract="0.2023654"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.31633"
                           xFract="0.61412866"
                           y3="0.42069"
                           yFract="0.05302512"
                           z3="17.07573"
                           zFract="0.58879186"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.83914"
                           xFract="0.59888386"
                           y3="2.43693"
                           yFract="0.30715846"
                           z3="17.02339"
                           zFract="0.58698711"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.30997"
                           xFract="0.04084493"
                           y3="3.6488"
                           yFract="0.45990644"
                           z3="28.97077"
                           zFract="0.99894725"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.68866"
                           xFract="0.99354676"
                           y3="6.91188"
                           yFract="0.8711955"
                           z3="11.22402"
                           zFract="0.38701781"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.1594"
                           xFract="0.9933145"
                           y3="5.04123"
                           yFract="0.63541278"
                           z3="11.1476"
                           zFract="0.38438275"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="7.9177"
                           xFract="0.32562329"
                           y3="6.46788"
                           yFract="0.81523232"
                           z3="11.83728"
                           zFract="0.40816375"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.34539"
                           xFract="0.31537561"
                           y3="4.64383"
                           yFract="0.58532321"
                           z3="11.82905"
                           zFract="0.40787997"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.43938"
                           xFract="0.65517027"
                           y3="6.2881"
                           yFract="0.79257227"
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                     <bond atomRefs2="a66 a96" order="S"/>
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                     <bond atomRefs2="a69 a95" order="S"/>
                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
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                     <bond atomRefs2="a72 a73" order="S"/>
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                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a76 a79" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s5s7s8;s3;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16s20;s6s7s17s19;s11;s2s4s5;s3s5s24;;;s27;s27;s27s28s29;s28;s31;s27s28s30;s28s33;s29s30s33;s30s33s34s35;s31s32s34;;s33s34s37;s33s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26;;s2s4s50;s50;s4s6s50s51s52;s13s52;s52s53s54;s50s51s53;s2s4s8s10s51s56;s52s53s55s56;s2s51;s4s6s22s53s56s57s58;s6s22s55s58s60;s15s17s56s57;s56s62;s19s58s60s61s62s63;s58s63s64;s19s61s64s65;s13;s15s21s48;s62s63;s13s54s55s58s61s65s66;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s49;;s27s29s75;s75;s29s75s76s77;s38s76;s27s31s33s79;s38s75s76s78s79;s27s29s33s35s40s76s79s80s81;s77s78s81;s29s35s42s78s81s82s83;s38s40s79s80s82;s31s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s87;s42s72s73s83s84s87s88;s72s89;s40s44s46s59s71s85s86;s38s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.113">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.45171"
                           xFract="0.00748886"
                           y3="7.82743"
                           yFract="0.98659436"
                           z3="28.96074"
                           zFract="0.9986014"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.33939"
                           xFract="0.98752984"
                           y3="2.86955"
                           yFract="0.36168728"
                           z3="11.00122"
                           zFract="0.37933539"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.79452"
                           xFract="0.98924084"
                           y3="0.96051"
                           yFract="0.12106576"
                           z3="11.24418"
                           zFract="0.38771295"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.6571"
                           xFract="0.3111643"
                           y3="2.61787"
                           yFract="0.32996472"
                           z3="11.79208"
                           zFract="0.4066052"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0859"
                           xFract="0.32285414"
                           y3="0.57762"
                           yFract="0.07280508"
                           z3="11.84183"
                           zFract="0.40832064"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="6.96781"
                           xFract="0.62754688"
                           y3="2.31026"
                           yFract="0.29119257"
                           z3="12.60666"
                           zFract="0.43469291"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.59387"
                           xFract="0.65973066"
                           y3="0.30836"
                           yFract="0.03886668"
                           z3="12.62404"
                           zFract="0.43529219"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.36654"
                           xFract="0.98065608"
                           y3="7.86995"
                           yFract="0.99195371"
                           z3="13.59457"
                           zFract="0.46875724"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.78245"
                           xFract="0.29863025"
                           y3="1.67095"
                           yFract="0.21061189"
                           z3="13.96086"
                           zFract="0.48138737"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.41614"
                           xFract="0.30883607"
                           y3="3.57059"
                           yFract="0.4500486"
                           z3="14.1118"
                           zFract="0.48659196"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.26062"
                           xFract="0.6452537"
                           y3="1.26853"
                           yFract="0.15988959"
                           z3="14.91598"
                           zFract="0.51432106"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.77932"
                           xFract="0.64148955"
                           y3="3.16588"
                           yFract="0.39903766"
                           z3="14.79425"
                           zFract="0.51012366"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.70008"
                           xFract="0.96322906"
                           y3="1.10281"
                           yFract="0.13900171"
                           z3="15.92641"
                           zFract="0.54916191"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.24122"
                           xFract="0.95414722"
                           y3="3.08038"
                           yFract="0.38826096"
                           z3="15.7160"
                           zFract="0.54190672"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.03918"
                           xFract="0.3030835"
                           y3="0.71647"
                           yFract="0.09030617"
                           z3="16.15041"
                           zFract="0.5568857"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.55687"
                           xFract="0.30109938"
                           y3="2.59493"
                           yFract="0.32707329"
                           z3="16.26959"
                           zFract="0.56099517"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.53339"
                           xFract="0.9772846"
                           y3="1.98401"
                           yFract="0.25007098"
                           z3="13.41022"
                           zFract="0.46240063"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.55517"
                           xFract="0.01001554"
                           y3="1.80536"
                           yFract="0.22755336"
                           z3="28.96178"
                           zFract="0.99863726"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.69826"
                           xFract="0.36682855"
                           y3="3.34099"
                           yFract="0.42110908"
                           z3="0.68201"
                           zFract="0.02351653"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.94016"
                           xFract="0.35204177"
                           y3="1.33441"
                           yFract="0.16819331"
                           z3="0.88408"
                           zFract="0.03048415"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.15178"
                           xFract="0.68801648"
                           y3="3.16063"
                           yFract="0.39837593"
                           z3="1.38782"
                           zFract="0.04785371"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.54225"
                           xFract="0.6875432"
                           y3="1.19406"
                           yFract="0.15050315"
                           z3="1.4431"
                           zFract="0.04975984"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.40816"
                           xFract="0.01047788"
                           y3="2.84547"
                           yFract="0.35865216"
                           z3="2.11917"
                           zFract="0.07307155"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.75643"
                           xFract="0.01593123"
                           y3="0.76844"
                           yFract="0.09685664"
                           z3="2.3006"
                           zFract="0.07932748"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="5.05155"
                           xFract="0.38303118"
                           y3="2.38825"
                           yFract="0.30102268"
                           z3="3.0031"
                           zFract="0.10355053"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.31269"
                           xFract="0.37174478"
                           y3="0.37052"
                           yFract="0.04670153"
                           z3="3.07555"
                           zFract="0.10604869"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.38168"
                           xFract="0.70218616"
                           y3="2.07693"
                           yFract="0.26178291"
                           z3="3.65987"
                           zFract="0.12619675"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.80958"
                           xFract="0.70222836"
                           y3="0.15109"
                           yFract="0.01904387"
                           z3="3.59891"
                           zFract="0.12409478"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.70217"
                           xFract="0.03159994"
                           y3="1.77134"
                           yFract="0.22326537"
                           z3="4.44322"
                           zFract="0.15320761"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.57032"
                           xFract="0.02649385"
                           y3="7.78422"
                           yFract="0.98114803"
                           z3="4.44201"
                           zFract="0.15316589"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.04605"
                           xFract="0.34752924"
                           y3="1.50885"
                           yFract="0.19018029"
                           z3="5.25869"
                           zFract="0.181326"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.62776"
                           xFract="0.34251789"
                           y3="3.49574"
                           yFract="0.44061427"
                           z3="5.19195"
                           zFract="0.17902473"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.47776"
                           xFract="0.67349556"
                           y3="1.25439"
                           yFract="0.15810733"
                           z3="5.88279"
                           zFract="0.20284573"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.17845"
                           xFract="0.67731329"
                           y3="3.29944"
                           yFract="0.41587199"
                           z3="5.8698"
                           zFract="0.20239781"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.31947"
                           xFract="0.61411411"
                           y3="0.42468"
                           yFract="0.05352803"
                           z3="17.07957"
                           zFract="0.58892426"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.84244"
                           xFract="0.5986511"
                           y3="2.44328"
                           yFract="0.30795884"
                           z3="17.02475"
                           zFract="0.587034"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.30709"
                           xFract="0.04014138"
                           y3="3.65225"
                           yFract="0.46034129"
                           z3="28.96964"
                           zFract="0.99890828"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
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                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
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                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s5s7s8;s3;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16s20;s7s17s19;s11;s2s4s5;s3s5s24;;;s27;s27;s27s28s29;s28;s31;s27s28s30;s28s33;s29s30s33;s30s33s34s35;s31s32s34;;s33s34s37;s33s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26;;s2s4s50;s50;s4s6s50s51s52;s13s52;s52s53s54;s51s53;s2s4s8s10s51s56;s52s53s55s56;s2s51;s4s6s22s53s56s57s58;s6s22s55s58s60;s15s17s56s57;s56s58s62;s19s58s60s61s62s63;s58s63s64;s19s61s64s65;s13;s15s21s48;s62s63;s13s54s55s58s61s65s66;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s49;;s27s29s75;s75;s29s75s76s77;s38s76;s27s31s33s79;s38s75s76s78s79;s27s29s33s35s40s76s79s80s81;s77s78s81;s29s35s42s78s81s82s83;s38s40s79s80s82;s31s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s87;s42s72s73s83s84s87s88;s72s89;s40s44s46s59s71s85s86;s38s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.114">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.45321"
                           xFract="0.00727782"
                           y3="7.83136"
                           yFract="0.98708971"
                           z3="28.96109"
                           zFract="0.99861347"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.33782"
                           xFract="0.9857478"
                           y3="2.8853"
                           yFract="0.36367246"
                           z3="10.99447"
                           zFract="0.37910264"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78841"
                           xFract="0.98828964"
                           y3="0.96246"
                           yFract="0.12131154"
                           z3="11.24419"
                           zFract="0.38771329"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.66218"
                           xFract="0.31150731"
                           y3="2.62069"
                           yFract="0.33032016"
                           z3="11.78893"
                           zFract="0.40649659"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08822"
                           xFract="0.32373558"
                           y3="0.57172"
                           yFract="0.07206142"
                           z3="11.8396"
                           zFract="0.40824375"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="6.96964"
                           xFract="0.62780313"
                           y3="2.30996"
                           yFract="0.29115476"
                           z3="12.60474"
                           zFract="0.43462671"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.59541"
                           xFract="0.66035645"
                           y3="0.30404"
                           yFract="0.03832218"
                           z3="12.62747"
                           zFract="0.43541046"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.36569"
                           xFract="0.98176616"
                           y3="7.8579"
                           yFract="0.99043489"
                           z3="13.60444"
                           zFract="0.46909757"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.7858"
                           xFract="0.29943521"
                           y3="1.66707"
                           yFract="0.21012284"
                           z3="13.96911"
                           zFract="0.48167184"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.42891"
                           xFract="0.30980811"
                           y3="3.57659"
                           yFract="0.45080486"
                           z3="14.11343"
                           zFract="0.48664816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2668"
                           xFract="0.64593423"
                           y3="1.26935"
                           yFract="0.15999294"
                           z3="14.92035"
                           zFract="0.51447174"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.78481"
                           xFract="0.64258299"
                           y3="3.16176"
                           yFract="0.39851836"
                           z3="14.79742"
                           zFract="0.51023297"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.69863"
                           xFract="0.96328997"
                           y3="1.10043"
                           yFract="0.13870172"
                           z3="15.93727"
                           zFract="0.54953638"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.23428"
                           xFract="0.95284144"
                           y3="3.08483"
                           yFract="0.38882186"
                           z3="15.72653"
                           zFract="0.54226981"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.04169"
                           xFract="0.30279654"
                           y3="0.72239"
                           yFract="0.09105235"
                           z3="16.15933"
                           zFract="0.55719327"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.55516"
                           xFract="0.30115037"
                           y3="2.59233"
                           yFract="0.32674558"
                           z3="16.27786"
                           zFract="0.56128033"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.53045"
                           xFract="0.97708084"
                           y3="1.98243"
                           yFract="0.24987183"
                           z3="13.41007"
                           zFract="0.46239546"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.55244"
                           xFract="0.00913692"
                           y3="1.81073"
                           yFract="0.22823021"
                           z3="28.96063"
                           zFract="0.99859761"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.69888"
                           xFract="0.36698175"
                           y3="3.34023"
                           yFract="0.42101329"
                           z3="0.68252"
                           zFract="0.02353412"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.93565"
                           xFract="0.35051679"
                           y3="1.34401"
                           yFract="0.16940333"
                           z3="0.89591"
                           zFract="0.03089206"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.15418"
                           xFract="0.6884248"
                           y3="3.15952"
                           yFract="0.39823602"
                           z3="1.38572"
                           zFract="0.0477813"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.53888"
                           xFract="0.68680334"
                           y3="1.19727"
                           yFract="0.15090775"
                           z3="1.44597"
                           zFract="0.0498588"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.40498"
                           xFract="0.01068614"
                           y3="2.83951"
                           yFract="0.35790094"
                           z3="2.11824"
                           zFract="0.07303948"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.75456"
                           xFract="0.01521024"
                           y3="0.7733"
                           yFract="0.09746921"
                           z3="2.29962"
                           zFract="0.07929368"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="5.05139"
                           xFract="0.38319594"
                           y3="2.38642"
                           yFract="0.30079202"
                           z3="3.0047"
                           zFract="0.1036057"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.31689"
                           xFract="0.37115529"
                           y3="0.38151"
                           yFract="0.04808674"
                           z3="3.07988"
                           zFract="0.10619799"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.38562"
                           xFract="0.70409248"
                           y3="2.06285"
                           yFract="0.26000822"
                           z3="3.66945"
                           zFract="0.12652708"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.80586"
                           xFract="0.70217633"
                           y3="0.14705"
                           yFract="0.01853465"
                           z3="3.60715"
                           zFract="0.1243789"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.70881"
                           xFract="0.03120591"
                           y3="1.78338"
                           yFract="0.22478293"
                           z3="4.43983"
                           zFract="0.15309072"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.56928"
                           xFract="0.0269432"
                           y3="7.77849"
                           yFract="0.9804258"
                           z3="4.43905"
                           zFract="0.15306382"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.04631"
                           xFract="0.34687467"
                           y3="1.51566"
                           yFract="0.19103864"
                           z3="5.27608"
                           zFract="0.18192563"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.63167"
                           xFract="0.3440081"
                           y3="3.48575"
                           yFract="0.4393551"
                           z3="5.19428"
                           zFract="0.17910507"/>
                     <atom elementType="Cu"
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                           x3="6.47102"
                           xFract="0.67302821"
                           y3="1.25077"
                           yFract="0.15765106"
                           z3="5.89042"
                           zFract="0.20310882"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.17817"
                           xFract="0.67774255"
                           y3="3.29484"
                           yFract="0.41529219"
                           z3="5.87088"
                           zFract="0.20243505"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
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                     <bond atomRefs2="a78 a83" order="S"/>
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                     <bond atomRefs2="a79 a81" order="S"/>
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                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
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                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
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                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s5s7s8;s3;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16s20;s7s17s19;s11;s2s4s5;s3s5s24;;;s27;s27;s27s28s29;s28;s31;s27s28s30;s28s33;s29s30s33;s30s33s34s35;s31s32s34;;s33s34s37;s33s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26;;s2s4s50;s50;s4s6s50s51s52;s13s52;s52s53s54;s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s6s22s53s56s57s58;s6s22s55s58s60;s15s17s56s57s60;s56s58s62;s19s58s60s61s62s63;s58s63s64;s19s61s64s65;s13;s15s21s48;s62s63;s13s54s55s58s61s65s66;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s49;;s27s29s75;s75;s29s75s76s77;s38s76;s27s31s33s79;s38s75s76s78s79;s27s29s33s35s40s76s79s80s81;s77s78s81;s29s35s42s81s82s83;s38s40s79s80s82;s31s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s87;s42s72s73s83s84s87s88;s72s89;s40s44s46s59s71s85s86;s38s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.115">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.45477"
                           xFract="0.00713772"
                           y3="7.83466"
                           yFract="0.98750565"
                           z3="28.96229"
                           zFract="0.99865485"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.33748"
                           xFract="0.98406624"
                           y3="2.90156"
                           yFract="0.36572192"
                           z3="10.98864"
                           zFract="0.37890162"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.7821"
                           xFract="0.98733795"
                           y3="0.96417"
                           yFract="0.12152708"
                           z3="11.24397"
                           zFract="0.38770571"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.66758"
                           xFract="0.31188883"
                           y3="2.62352"
                           yFract="0.33067687"
                           z3="11.7856"
                           zFract="0.40638177"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.09073"
                           xFract="0.32461527"
                           y3="0.56607"
                           yFract="0.07134928"
                           z3="11.83714"
                           zFract="0.40815893"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="6.97264"
                           xFract="0.62819883"
                           y3="2.30971"
                           yFract="0.29112325"
                           z3="12.60281"
                           zFract="0.43456016"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.59659"
                           xFract="0.66091963"
                           y3="0.2999"
                           yFract="0.03780036"
                           z3="12.63043"
                           zFract="0.43551253"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.36497"
                           xFract="0.98283986"
                           y3="7.84637"
                           yFract="0.98898161"
                           z3="13.61402"
                           zFract="0.4694279"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.78986"
                           xFract="0.30034297"
                           y3="1.66304"
                           yFract="0.20961489"
                           z3="13.97781"
                           zFract="0.48197182"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.44228"
                           xFract="0.31084619"
                           y3="3.58267"
                           yFract="0.45157121"
                           z3="14.11457"
                           zFract="0.48668747"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.27297"
                           xFract="0.64659436"
                           y3="1.27036"
                           yFract="0.16012024"
                           z3="14.92462"
                           zFract="0.51461898"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.7911"
                           xFract="0.64367741"
                           y3="3.15861"
                           yFract="0.39812132"
                           z3="14.8009"
                           zFract="0.51035296"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.69697"
                           xFract="0.96331991"
                           y3="1.0981"
                           yFract="0.13840804"
                           z3="15.94772"
                           zFract="0.54989671"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.22746"
                           xFract="0.95156056"
                           y3="3.08918"
                           yFract="0.38937014"
                           z3="15.73694"
                           zFract="0.54262876"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.04414"
                           xFract="0.30251729"
                           y3="0.72816"
                           yFract="0.09177962"
                           z3="16.16871"
                           zFract="0.55751671"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.55306"
                           xFract="0.30108564"
                           y3="2.5904"
                           yFract="0.32650232"
                           z3="16.28602"
                           zFract="0.5615617"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.52693"
                           xFract="0.97678125"
                           y3="1.98109"
                           yFract="0.24970293"
                           z3="13.40981"
                           zFract="0.46238649"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.55003"
                           xFract="0.00831596"
                           y3="1.81592"
                           yFract="0.22888437"
                           z3="28.96016"
                           zFract="0.9985814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.69929"
                           xFract="0.36705154"
                           y3="3.34004"
                           yFract="0.42098934"
                           z3="0.68323"
                           zFract="0.0235586"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.93173"
                           xFract="0.34898602"
                           y3="1.35439"
                           yFract="0.17071165"
                           z3="0.90744"
                           zFract="0.03128963"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.1563"
                           xFract="0.68884795"
                           y3="3.15792"
                           yFract="0.39803435"
                           z3="1.38367"
                           zFract="0.04771062"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.53534"
                           xFract="0.68609391"
                           y3="1.19997"
                           yFract="0.15124806"
                           z3="1.44833"
                           zFract="0.04994017"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.40198"
                           xFract="0.01096905"
                           y3="2.83303"
                           yFract="0.35708418"
                           z3="2.11797"
                           zFract="0.07303017"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.75347"
                           xFract="0.01455633"
                           y3="0.77845"
                           yFract="0.09811833"
                           z3="2.29755"
                           zFract="0.07922231"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="5.04994"
                           xFract="0.38314594"
                           y3="2.38514"
                           yFract="0.30063069"
                           z3="3.0062"
                           zFract="0.10365742"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.32113"
                           xFract="0.37046991"
                           y3="0.3935"
                           yFract="0.049598"
                           z3="3.08403"
                           zFract="0.10634109"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.38972"
                           xFract="0.70591975"
                           y3="2.04975"
                           yFract="0.25835706"
                           z3="3.67978"
                           zFract="0.12688327"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.80157"
                           xFract="0.70209423"
                           y3="0.14261"
                           yFract="0.01797502"
                           z3="3.61617"
                           zFract="0.12468992"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.71526"
                           xFract="0.03069665"
                           y3="1.79633"
                           yFract="0.22641519"
                           z3="4.43613"
                           zFract="0.15296314"/>
                     <atom elementType="Cu"
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                           x3="6.56775"
                           xFract="0.02738648"
                           y3="7.77222"
                           yFract="0.97963551"
                           z3="4.43636"
                           zFract="0.15297107"/>
                     <atom elementType="Cu"
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                           x3="4.04689"
                           xFract="0.34623441"
                           y3="1.52272"
                           yFract="0.19192851"
                           z3="5.29293"
                           zFract="0.18250664"/>
                     <atom elementType="Cu"
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                           xFract="0.34557235"
                           y3="3.47603"
                           yFract="0.43812996"
                           z3="5.19655"
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                     <bond atomRefs2="a79 a81" order="S"/>
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                     <bond atomRefs2="a79 a80" order="S"/>
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                     <bond atomRefs2="a82 a87" order="S"/>
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                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
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                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.116">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.45637"
                           xFract="0.00706508"
                           y3="7.83734"
                           yFract="0.98784344"
                           z3="28.9643"
                           zFract="0.99872415"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.33843"
                           xFract="0.98250769"
                           y3="2.91818"
                           yFract="0.36781676"
                           z3="10.98378"
                           zFract="0.37873404"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77571"
                           xFract="0.98639352"
                           y3="0.96571"
                           yFract="0.12172118"
                           z3="11.24353"
                           zFract="0.38769054"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.67326"
                           xFract="0.31230594"
                           y3="2.62634"
                           yFract="0.33103231"
                           z3="11.78214"
                           zFract="0.40626246"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0934"
                           xFract="0.3254764"
                           y3="0.5608"
                           yFract="0.07068503"
                           z3="11.83448"
                           zFract="0.40806721"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="6.97679"
                           xFract="0.62873353"
                           y3="2.30949"
                           yFract="0.29109552"
                           z3="12.60089"
                           zFract="0.43449395"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.59743"
                           xFract="0.6614146"
                           y3="0.29602"
                           yFract="0.03731131"
                           z3="12.63292"
                           zFract="0.43559839"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.36442"
                           xFract="0.98387305"
                           y3="7.83545"
                           yFract="0.98760522"
                           z3="13.62331"
                           zFract="0.46974823"/>
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                           id="a14"
                           x3="3.79462"
                           xFract="0.30134726"
                           y3="1.65891"
                           yFract="0.20909433"
                           z3="13.98689"
                           zFract="0.48228491"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.45613"
                           xFract="0.31194153"
                           y3="3.58877"
                           yFract="0.45234007"
                           z3="14.11522"
                           zFract="0.48670989"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.27907"
                           xFract="0.64723072"
                           y3="1.27152"
                           yFract="0.16026645"
                           z3="14.92875"
                           zFract="0.51476139"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.7982"
                           xFract="0.64477305"
                           y3="3.15644"
                           yFract="0.39784781"
                           z3="14.80466"
                           zFract="0.51048261"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.69512"
                           xFract="0.9633153"
                           y3="1.09588"
                           yFract="0.13812823"
                           z3="15.95772"
                           zFract="0.55024152"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.22082"
                           xFract="0.95031402"
                           y3="3.09341"
                           yFract="0.38990331"
                           z3="15.74717"
                           zFract="0.5429815"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.04646"
                           xFract="0.30224316"
                           y3="0.73372"
                           yFract="0.09248042"
                           z3="16.1785"
                           zFract="0.55785428"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.55062"
                           xFract="0.30090027"
                           y3="2.58925"
                           yFract="0.32635737"
                           z3="16.29402"
                           zFract="0.56183755"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.52289"
                           xFract="0.97639728"
                           y3="1.97995"
                           yFract="0.24955924"
                           z3="13.40943"
                           zFract="0.46237339"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.54794"
                           xFract="0.0075567"
                           y3="1.82089"
                           yFract="0.22951081"
                           z3="28.96032"
                           zFract="0.99858692"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.69945"
                           xFract="0.36703097"
                           y3="3.34044"
                           yFract="0.42103976"
                           z3="0.68413"
                           zFract="0.02358963"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.92842"
                           xFract="0.34746101"
                           y3="1.36546"
                           yFract="0.17210695"
                           z3="0.91857"
                           zFract="0.03167341"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.15813"
                           xFract="0.68927965"
                           y3="3.15588"
                           yFract="0.39777723"
                           z3="1.3817"
                           zFract="0.04764269"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.53164"
                           xFract="0.68542018"
                           y3="1.20212"
                           yFract="0.15151906"
                           z3="1.45021"
                           zFract="0.050005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.39915"
                           xFract="0.01131128"
                           y3="2.82617"
                           yFract="0.35621952"
                           z3="2.11839"
                           zFract="0.07304465"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.7532"
                           xFract="0.0139815"
                           y3="0.78382"
                           yFract="0.09879518"
                           z3="2.29439"
                           zFract="0.07911335"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="5.04723"
                           xFract="0.38288387"
                           y3="2.38442"
                           yFract="0.30053994"
                           z3="3.00764"
                           zFract="0.10370707"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.32534"
                           xFract="0.36969713"
                           y3="0.40632"
                           yFract="0.05121387"
                           z3="3.08806"
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                     <bond atomRefs2="a88 a90" order="S"/>
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                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
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                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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               </molecule>
               <molecule id="calculation.position.117">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.45798"
                           xFract="0.0070572"
                           y3="7.83939"
                           yFract="0.98810183"
                           z3="28.96711"
                           zFract="0.99882104"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.34068"
                           xFract="0.98109154"
                           y3="2.93498"
                           yFract="0.36993428"
                           z3="10.97992"
                           zFract="0.37860094"/>
                     <atom elementType="Cu"
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                           x3="8.76939"
                           xFract="0.98546984"
                           y3="0.96713"
                           yFract="0.12190016"
                           z3="11.24288"
                           zFract="0.38766812"/>
                     <atom elementType="Cu"
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                           x3="4.67918"
                           xFract="0.31276075"
                           y3="2.62908"
                           yFract="0.33137767"
                           z3="11.77861"
                           zFract="0.40614074"/>
                     <atom elementType="Cu"
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                           x3="3.09621"
                           xFract="0.32630441"
                           y3="0.55603"
                           yFract="0.0700838"
                           z3="11.83164"
                           zFract="0.40796928"/>
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                           x3="6.98207"
                           xFract="0.62940676"
                           y3="2.30928"
                           yFract="0.29106905"
                           z3="12.59902"
                           zFract="0.43442947"/>
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                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
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                           x3="5.59797"
                           xFract="0.66184228"
                           y3="0.29244"
                           yFract="0.03686007"
                           z3="12.63496"
                           zFract="0.43566873"/>
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                           xFract="0.98486137"
                           y3="7.82522"
                           yFract="0.9863158"
                           z3="13.63227"
                           zFract="0.47005718"/>
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                           x3="3.80004"
                           xFract="0.30243709"
                           y3="1.65474"
                           yFract="0.20856873"
                           z3="13.99627"
                           zFract="0.48260835"/>
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                           x3="5.47029"
                           xFract="0.31307616"
                           y3="3.59486"
                           yFract="0.45310767"
                           z3="14.11544"
                           zFract="0.48671747"/>
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                           x3="6.28505"
                           xFract="0.64783512"
                           y3="1.27285"
                           yFract="0.16043409"
                           z3="14.93272"
                           zFract="0.51489828"/>
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                           x3="7.80609"
                           xFract="0.64586541"
                           y3="3.15527"
                           yFract="0.39770034"
                           z3="14.80868"
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                           x3="8.6931"
                           xFract="0.96327255"
                           y3="1.09383"
                           yFract="0.13786984"
                           z3="15.96725"
                           zFract="0.55057012"/>
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                           xFract="0.94911549"
                           y3="3.09747"
                           yFract="0.39041504"
                           z3="15.75719"
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                           x3="3.0486"
                           xFract="0.30197403"
                           y3="0.73901"
                           yFract="0.09314719"
                           z3="16.18864"
                           zFract="0.55820392"/>
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                           xFract="0.30059136"
                           y3="2.58897"
                           yFract="0.32632207"
                           z3="16.30181"
                           zFract="0.56210616"/>
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                           xFract="0.97594384"
                           y3="1.97896"
                           yFract="0.24943446"
                           z3="13.40896"
                           zFract="0.46235718"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           yFract="0.29166649"
                           z3="8.13106"
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                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           x3="1.54621"
                           xFract="0.0068661"
                           y3="1.82562"
                           yFract="0.23010699"
                           z3="28.9611"
                           zFract="0.99861381"/>
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                           x3="5.69933"
                           xFract="0.36691229"
                           y3="3.34147"
                           yFract="0.42116958"
                           z3="0.6852"
                           zFract="0.02362653"/>
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                           x3="3.92575"
                           xFract="0.34595453"
                           y3="1.37713"
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
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                           y3="7.84081"
                           yFract="0.98828081"
                           z3="28.97069"
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                           z3="9.60943"
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                           xFract="0.98457645"
                           y3="0.96847"
                           yFract="0.12206906"
                           z3="11.24202"
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                           y3="2.63169"
                           yFract="0.33170664"
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                     <atomArray count="96" elementType="Cu"/>
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                           xFract="0.6480311"
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                           yFract="0.13745516"
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                           yFract="0.39135406"
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                           xFract="0.2996051"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           yFract="0.29166649"
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                           z3="8.13106"
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                           xFract="0.00570412"
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                           yFract="0.23119979"
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                           yFract="0.42165989"
                           z3="0.68788"
                           zFract="0.02371894"/>
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                           xFract="0.34305638"
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                           xFract="0.59833023"
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                           yFract="0.31326274"
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                           yFract="0.46299198"
                           z3="28.9709"
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                           yFract="0.95833295"
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                           xFract="0.33333305"
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                           yFract="0.70833382"
                           z3="9.60943"
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                           xFract="-0.00000002"
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                           yFract="0.03580257"
                           z3="12.63862"
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                           xFract="0.9875462"
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                           yFract="0.9830601"
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                           xFract="0.30609871"
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                           z3="14.02531"
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                           yFract="0.45535376"
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                           xFract="0.6493977"
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                           yFract="0.16105422"
                           z3="14.94345"
                           zFract="0.51526826"/>
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                           xFract="0.64909488"
                           y3="3.15756"
                           yFract="0.39798898"
                           z3="14.82217"
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                           xFract="0.96287274"
                           y3="1.08943"
                           yFract="0.13731525"
                           z3="15.99272"
                           zFract="0.55144836"/>
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                           xFract="0.94596441"
                           y3="3.10823"
                           yFract="0.39177127"
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                           zFract="0.54430144"/>
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                           xFract="0.30116856"
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                           yFract="0.09489037"
                           z3="16.22066"
                           zFract="0.55930801"/>
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                           xFract="0.29893194"
                           y3="2.5940"
                           yFract="0.32695607"
                           z3="16.32338"
                           zFract="0.56284992"/>
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                           xFract="0.97432851"
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                           yFract="0.24909792"
                           z3="13.40706"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
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                           xFract="0.6666669"
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                           yFract="0.29166649"
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                           zFract="0.2803688"/>
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                           xFract="0.66666692"
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                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           xFract="0.00524272"
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                           yFract="0.2316901"
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                           zFract="0.99880932"/>
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                           xFract="0.3659649"
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                           zFract="0.02377376"/>
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                           y3="1.41464"
                           yFract="0.17830576"
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                           zFract="0.03300093"/>
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                           xFract="0.69083054"
                           y3="3.14508"
                           yFract="0.39641596"
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                           zFract="0.04741063"/>
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                           xFract="0.68314579"
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                           zFract="0.05012189"/>
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                           xFract="0.01302587"
                           y3="2.79758"
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                           xFract="0.01258952"
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                           z3="2.27206"
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                           xFract="0.379886"
                           y3="2.3869"
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                           xFract="0.36597393"
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                           yFract="0.05821431"
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                           xFract="0.71324528"
                           y3="2.0014"
                           yFract="0.25226287"
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                           xFract="0.70122782"
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                           yFract="0.01462605"
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                           xFract="0.02698629"
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                           yFract="0.23547896"
                           z3="4.41525"
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                           xFract="0.02983773"
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                           yFract="0.97484713"
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                           xFract="0.34335966"
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                           xFract="0.35408051"
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                           yFract="0.43298109"
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                           xFract="0.6805853"
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                           xFract="-0.00000028"
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                           yFract="0.16666693"
                           z3="10.34862"
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                           xFract="0.9771423"
                           y3="3.0006"
                           yFract="0.37820524"
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                           xFract="0.98218981"
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                           yFract="0.12260096"
                           z3="11.23824"
                           zFract="0.38750813"/>
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                           xFract="0.31496944"
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                           yFract="0.33253474"
                           z3="11.76506"
                           zFract="0.40567352"/>
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                           xFract="0.32898146"
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                           yFract="0.06857759"
                           z3="11.81918"
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                           xFract="0.63344069"
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                           yFract="0.29091402"
                           z3="12.59283"
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                           xFract="-0.00000002"
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                           yFract="0.25000039"
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                           xFract="0.66280915"
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                           yFract="0.03556813"
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                           zFract="0.43581251"/>
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                           xFract="0.98834123"
                           y3="7.79262"
                           yFract="0.98220679"
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                           xFract="0.3074042"
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                           yFract="0.20657725"
                           z3="14.03498"
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                           yFract="0.45606591"
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                           xFract="0.64981586"
                           y3="1.27971"
                           yFract="0.16129875"
                           z3="14.94657"
                           zFract="0.51537584"/>
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                           xFract="0.6501448"
                           y3="3.16013"
                           yFract="0.39831291"
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                           zFract="0.51125499"/>
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                           xFract="0.96263672"
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                           yFract="0.13723206"
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                           xFract="0.94511166"
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                           yFract="0.39214562"
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                           zFract="0.54460005"/>
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                           xFract="0.30089306"
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                           yFract="0.09537059"
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                           xFract="0.29814763"
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                           yFract="0.3274363"
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                           xFract="0.97376415"
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                           xFract="0.0000"
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                           xFract="0.6666669"
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                           xFract="0.66666692"
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                           xFract="0.00486444"
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                           xFract="0.34040555"
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                           xFract="0.01346434"
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                           yFract="0.35177146"
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                     <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">50.77</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.46536"
                           xFract="0.00784558"
                           y3="7.84061"
                           yFract="0.9882556"
                           z3="28.99143"
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                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.37052"
                           xFract="0.9766353"
                           y3="3.01572"
                           yFract="0.38011101"
                           z3="10.97549"
                           zFract="0.37844819"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74335"
                           xFract="0.98152697"
                           y3="0.97434"
                           yFract="0.12280894"
                           z3="11.23658"
                           zFract="0.38745089"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.71116"
                           xFract="0.31562116"
                           y3="2.63988"
                           yFract="0.33273893"
                           z3="11.76215"
                           zFract="0.40557318"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.11116"
                           xFract="0.32943128"
                           y3="0.54333"
                           yFract="0.06848305"
                           z3="11.81598"
                           zFract="0.4074293"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.02396"
                           xFract="0.63476053"
                           y3="2.30749"
                           yFract="0.29084343"
                           z3="12.59179"
                           zFract="0.43418017"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           x3="5.59677"
                           xFract="0.66286175"
                           y3="0.28086"
                           yFract="0.03540049"
                           z3="12.63933"
                           zFract="0.43581941"/>
                     <atom elementType="Cu"
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                           x3="14.36696"
                           xFract="0.98908629"
                           y3="7.78686"
                           yFract="0.98148078"
                           z3="13.67151"
                           zFract="0.47141023"/>
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                           x3="3.83527"
                           xFract="0.30872793"
                           y3="1.6355"
                           yFract="0.20614366"
                           z3="14.04452"
                           zFract="0.48427206"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.54008"
                           xFract="0.31877986"
                           y3="3.62377"
                           yFract="0.45675158"
                           z3="14.11127"
                           zFract="0.48657368"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.31132"
                           xFract="0.65017489"
                           y3="1.28182"
                           yFract="0.1615647"
                           z3="14.94943"
                           zFract="0.51547446"/>
                     <atom elementType="Cu"
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                           x3="7.85581"
                           xFract="0.65117479"
                           y3="3.16351"
                           yFract="0.39873894"
                           z3="14.83208"
                           zFract="0.51142809"/>
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                           id="a18"
                           x3="8.68132"
                           xFract="0.96234512"
                           y3="1.0886"
                           yFract="0.13721063"
                           z3="16.00694"
                           zFract="0.55193868"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.18944"
                           xFract="0.94438167"
                           y3="3.11381"
                           yFract="0.39247459"
                           z3="15.80232"
                           zFract="0.54488314"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.05472"
                           xFract="0.3006123"
                           y3="0.76001"
                           yFract="0.0957941"
                           z3="16.24281"
                           zFract="0.56007177"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.53212"
                           xFract="0.29725734"
                           y3="2.60272"
                           yFract="0.32805517"
                           z3="16.3359"
                           zFract="0.56328162"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.49242"
                           xFract="0.97321716"
                           y3="1.97417"
                           yFract="0.24883071"
                           z3="13.40557"
                           zFract="0.46224029"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a26"
                           x3="1.54348"
                           xFract="0.00457478"
                           y3="1.8450"
                           yFract="0.23254971"
                           z3="28.97288"
                           zFract="0.99902"/>
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                           id="a27"
                           x3="5.69411"
                           xFract="0.36484385"
                           y3="3.35559"
                           yFract="0.42294931"
                           z3="0.69308"
                           zFract="0.02389824"/>
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                           id="a28"
                           x3="3.92291"
                           xFract="0.33921089"
                           y3="1.44053"
                           yFract="0.18156902"
                           z3="0.97118"
                           zFract="0.03348746"/>
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                           xFract="0.69132682"
                           y3="3.13935"
                           yFract="0.39569373"
                           z3="1.37254"
                           zFract="0.04732684"/>
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                           x3="6.50735"
                           xFract="0.68227323"
                           y3="1.20358"
                           yFract="0.15170308"
                           z3="1.45351"
                           zFract="0.05011879"/>
                     <atom elementType="Cu"
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                           x3="2.38601"
                           xFract="0.01387821"
                           y3="2.78462"
                           yFract="0.35098243"
                           z3="2.13546"
                           zFract="0.07363325"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.7691"
                           xFract="0.0124532"
                           y3="0.81845"
                           yFract="0.10316006"
                           z3="2.25645"
                           zFract="0.07780513"/>
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                           id="a33"
                           x3="5.00827"
                           xFract="0.37739987"
                           y3="2.39109"
                           yFract="0.30138064"
                           z3="3.01748"
                           zFract="0.10404637"/>
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                           x3="3.34626"
                           xFract="0.36389629"
                           y3="0.48947"
                           yFract="0.06169437"
                           z3="3.11203"
                           zFract="0.10730656"/>
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                           id="a35"
                           x3="7.41581"
                           xFract="0.71510211"
                           y3="1.99064"
                           yFract="0.25090664"
                           z3="3.76723"
                           zFract="0.12989865"/>
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                           x3="5.7591"
                           xFract="0.70065584"
                           y3="0.10486"
                           yFract="0.01321689"
                           z3="3.69463"
                           zFract="0.12739532"/>
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                           x3="1.75361"
                           xFract="0.02532912"
                           y3="1.89653"
                           yFract="0.23904472"
                           z3="4.40739"
                           zFract="0.15197215"/>
                     <atom elementType="Cu"
                           id="a38"
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                           xFract="0.03106173"
                           y3="7.71718"
                           yFract="0.97269809"
                           z3="4.42742"
                           zFract="0.15266281"/>
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                           id="a39"
                           x3="4.05782"
                           xFract="0.34243662"
                           y3="1.57377"
                           yFract="0.19836301"
                           z3="5.3830"
                           zFract="0.18561236"/>
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                           id="a40"
                           x3="5.69102"
                           xFract="0.35754802"
                           y3="3.42416"
                           yFract="0.4315921"
                           z3="5.20873"
                           zFract="0.17960332"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.44394"
                           xFract="0.67101494"
                           y3="1.23757"
                           yFract="0.15598729"
                           z3="5.95196"
                           zFract="0.20523079"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.15992"
                           xFract="0.68159831"
                           y3="3.23425"
                           yFract="0.40765523"
                           z3="5.88679"
                           zFract="0.20298365"/>
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                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.3418"
                           xFract="0.61463427"
                           y3="0.44687"
                           yFract="0.05632493"
                           z3="17.10669"
                           zFract="0.58985939"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.89556"
                           xFract="0.59866607"
                           y3="2.50819"
                           yFract="0.3161403"
                           z3="17.03455"
                           zFract="0.58737192"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.28696"
                           xFract="0.03442264"
                           y3="3.68431"
                           yFract="0.46438224"
                           z3="28.97726"
                           zFract="0.99917103"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.7077"
                           xFract="0.00135686"
                           y3="6.97702"
                           yFract="0.87940595"
                           z3="11.25992"
                           zFract="0.38825568"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.12542"
                           xFract="0.99691159"
                           y3="4.96394"
                           yFract="0.6256709"
                           z3="11.05168"
                           zFract="0.38107531"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="7.9376"
                           xFract="0.32316014"
                           y3="6.51668"
                           yFract="0.82138323"
                           z3="11.93644"
                           zFract="0.41158291"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.36481"
                           xFract="0.32065476"
                           y3="4.61526"
                           yFract="0.58172216"
                           z3="11.81211"
                           zFract="0.40729586"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.46226"
                           xFract="0.65180664"
                           y3="6.34948"
                           yFract="0.8003088"
                           z3="12.61505"
                           zFract="0.43498221"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.7892"
                           xFract="0.65657192"
                           y3="4.25315"
                           yFract="0.53608065"
                           z3="12.51386"
                           zFract="0.43149305"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.17192"
                           xFract="0.99313894"
                           y3="3.83356"
                           yFract="0.48319418"
                           z3="13.17722"
                           zFract="0.45436651"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.16588"
                           xFract="0.32664901"
                           y3="5.53692"
                           yFract="0.69789114"
                           z3="14.18145"
                           zFract="0.48899358"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.70068"
                           xFract="0.30674612"
                           y3="7.61404"
                           yFract="0.959698"
                           z3="14.0309"
                           zFract="0.48380243"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.44587"
                           xFract="0.63748728"
                           y3="5.24667"
                           yFract="0.6613071"
                           z3="14.70255"
                           zFract="0.50696174"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.1674"
                           xFract="0.64067013"
                           y3="7.32354"
                           yFract="0.92308245"
                           z3="14.78935"
                           zFract="0.5099547"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="11.9150"
                           xFract="0.96507703"
                           y3="5.02194"
                           yFract="0.63298141"
                           z3="15.28161"
                           zFract="0.52692843"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="13.59694"
                           xFract="0.96163831"
                           y3="7.11599"
                           yFract="0.89692218"
                           z3="16.02799"
                           zFract="0.55266451"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="5.89008"
                           xFract="0.25160495"
                           y3="4.71862"
                           yFract="0.59474998"
                           z3="16.45625"
                           zFract="0.56743144"/>
                     <atom elementType="Cu"
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                           xFract="0.29208782"
                           y3="6.8403"
                           yFract="0.86217333"
                           z3="16.27549"
                           zFract="0.56119861"/>
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                           xFract="0.99556501"
                           y3="5.92243"
                           yFract="0.74648205"
                           z3="13.34149"
                           zFract="0.46003074"/>
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                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="8.13106"
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                           id="a73"
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="4.81018"
                           xFract="0.01669853"
                           y3="5.72564"
                           yFract="0.72167801"
                           z3="28.93719"
                           zFract="0.99778937"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="8.78204"
                           xFract="0.33402543"
                           y3="7.44315"
                           yFract="0.93815847"
                           z3="0.85611"
                           zFract="0.02951971"/>
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                           id="a76"
                           x3="7.2153"
                           xFract="0.35258839"
                           y3="5.3402"
                           yFract="0.67309592"
                           z3="0.71628"
                           zFract="0.0246982"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="11.41424"
                           xFract="0.69139153"
                           y3="7.12284"
                           yFract="0.89778557"
                           z3="1.46558"
                           zFract="0.05053497"/>
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                           id="a78"
                           x3="9.77081"
                           xFract="0.68524844"
                           y3="5.17098"
                           yFract="0.65176689"
                           z3="1.17522"
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                           id="a79"
                           x3="5.71421"
                           xFract="0.02330381"
                           y3="6.76734"
                           yFract="0.85297722"
                           z3="2.10978"
                           zFract="0.07274777"/>
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                           id="a80"
                           x3="4.10101"
                           xFract="0.03188399"
                           y3="4.70649"
                           yFract="0.59322108"
                           z3="2.22952"
                           zFract="0.07687655"/>
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                           x3="8.16611"
                           xFract="0.36873802"
                           y3="6.34454"
                           yFract="0.79968615"
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                           xFract="0.37657407"
                           y3="4.3393"
                           yFract="0.54693927"
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                           id="a83"
                           x3="10.60779"
                           xFract="0.70372002"
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               </molecule>
               <molecule id="calculation.position.123">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.46653"
                           xFract="0.00812923"
                           y3="7.83923"
                           yFract="0.98808167"
                           z3="28.99783"
                           zFract="0.99988031"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.37971"
                           xFract="0.97632931"
                           y3="3.03001"
                           yFract="0.38191217"
                           z3="10.97734"
                           zFract="0.37851198"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74017"
                           xFract="0.9809467"
                           y3="0.9762"
                           yFract="0.12304338"
                           z3="11.23474"
                           zFract="0.38738745"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.71782"
                           xFract="0.31631458"
                           y3="2.64116"
                           yFract="0.33290027"
                           z3="11.75954"
                           zFract="0.40548319"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.11418"
                           xFract="0.32977803"
                           y3="0.54359"
                           yFract="0.06851583"
                           z3="11.81282"
                           zFract="0.40732034"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.03494"
                           xFract="0.63618812"
                           y3="2.30678"
                           yFract="0.29075394"
                           z3="12.59101"
                           zFract="0.43415328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.59596"
                           xFract="0.66283936"
                           y3="0.28009"
                           yFract="0.03530344"
                           z3="12.63929"
                           zFract="0.43581803"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.36874"
                           xFract="0.98978104"
                           y3="7.78215"
                           yFract="0.98088712"
                           z3="13.67812"
                           zFract="0.47163815"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.84349"
                           xFract="0.3100607"
                           y3="1.63235"
                           yFract="0.20574662"
                           z3="14.05384"
                           zFract="0.48459343"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.55277"
                           xFract="0.31982269"
                           y3="3.62897"
                           yFract="0.45740701"
                           z3="14.10968"
                           zFract="0.48651886"/>
                     <atom elementType="Cu"
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                           xFract="0.65047108"
                           y3="1.2841"
                           yFract="0.16185208"
                           z3="14.95204"
                           zFract="0.51556445"/>
                     <atom elementType="Cu"
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                           x3="7.86733"
                           xFract="0.65218304"
                           y3="3.16762"
                           yFract="0.39925697"
                           z3="14.83723"
                           zFract="0.51160566"/>
                     <atom elementType="Cu"
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                           x3="8.6788"
                           xFract="0.96199559"
                           y3="1.08898"
                           yFract="0.13725853"
                           z3="16.01319"
                           zFract="0.55215419"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.18642"
                           xFract="0.94378687"
                           y3="3.11601"
                           yFract="0.39275188"
                           z3="15.81006"
                           zFract="0.54515002"/>
                     <atom elementType="Cu"
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                           x3="3.05476"
                           xFract="0.30032583"
                           y3="0.7629"
                           yFract="0.09615836"
                           z3="16.25397"
                           zFract="0.56045658"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.52903"
                           xFract="0.2962677"
                           y3="2.60875"
                           yFract="0.32881521"
                           z3="16.34152"
                           zFract="0.56347541"/>
                     <atom elementType="Cu"
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                           x3="9.48719"
                           xFract="0.97270639"
                           y3="1.97283"
                           yFract="0.24866181"
                           z3="13.40481"
                           zFract="0.46221409"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.54422"
                           xFract="0.00437375"
                           y3="1.8479"
                           yFract="0.23291524"
                           z3="28.97649"
                           zFract="0.99914448"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.6921"
                           xFract="0.36414893"
                           y3="3.36002"
                           yFract="0.42350769"
                           z3="0.69509"
                           zFract="0.02396755"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.92456"
                           xFract="0.33811893"
                           y3="1.45338"
                           yFract="0.18318867"
                           z3="0.9766"
                           zFract="0.03367435"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.16016"
                           xFract="0.69146335"
                           y3="3.13671"
                           yFract="0.39536098"
                           z3="1.3716"
                           zFract="0.04729443"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.50311"
                           xFract="0.68189783"
                           y3="1.20211"
                           yFract="0.1515178"
                           z3="1.45324"
                           zFract="0.05010948"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.38441"
                           xFract="0.01425437"
                           y3="2.77893"
                           yFract="0.35026524"
                           z3="2.14056"
                           zFract="0.0738091"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.77434"
                           xFract="0.01251044"
                           y3="0.8243"
                           yFract="0.10389741"
                           z3="2.24798"
                           zFract="0.07751307"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.99893"
                           xFract="0.37597013"
                           y3="2.39383"
                           yFract="0.301726"
                           z3="3.01971"
                           zFract="0.10412326"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.34846"
                           xFract="0.362842"
                           y3="0.50262"
                           yFract="0.06335184"
                           z3="3.11626"
                           zFract="0.10745242"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.41835"
                           xFract="0.71578283"
                           y3="1.9870"
                           yFract="0.25044785"
                           z3="3.78067"
                           zFract="0.13036208"/>
                     <atom elementType="Cu"
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                           x3="5.7520"
                           xFract="0.70031747"
                           y3="0.09952"
                           yFract="0.01254382"
                           z3="3.70677"
                           zFract="0.12781392"/>
                     <atom elementType="Cu"
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                           xFract="0.02455036"
                           y3="1.90974"
                           yFract="0.24070975"
                           z3="4.40395"
                           zFract="0.15185353"/>
                     <atom elementType="Cu"
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                           x3="6.55106"
                           xFract="0.03173739"
                           y3="7.70863"
                           yFract="0.97162042"
                           z3="4.42755"
                           zFract="0.15266729"/>
                     <atom elementType="Cu"
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                           xFract="0.34203811"
                           y3="1.58049"
                           yFract="0.19921002"
                           z3="5.39025"
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                     <atom elementType="Cu"
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                           xFract="0.35923716"
                           y3="3.42006"
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                     <atom elementType="Cu"
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                           y3="1.2375"
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                           y3="3.22466"
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                     <atom elementType="Cu"
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                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
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                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           xFract="0.00000048"
                           y3="2.97517"
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                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
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                     <atom elementType="Cu"
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                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
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                     <atom elementType="Cu"
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                           xFract="0.61480319"
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                           yFract="0.05643332"
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                           zFract="0.58993008"/>
                     <atom elementType="Cu"
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                           xFract="0.59881395"
                           y3="2.51586"
                           yFract="0.31710705"
                           z3="17.0355"
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                     <atom elementType="Cu"
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                           xFract="0.03385939"
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                           yFract="0.46486246"
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                     <atom elementType="Cu"
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                           y3="7.60321"
                           yFract="0.95833295"
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                     <atom elementType="Cu"
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                           xFract="0.33333305"
                           y3="5.61977"
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                           z3="9.60943"
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                     <atom elementType="Cu"
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                           yFract="0.91666685"
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                     <atom elementType="Cu"
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                           xFract="0.66666738"
                           y3="5.28919"
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                     <atom elementType="Cu"
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                           xFract="0.00153353"
                           y3="6.98438"
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                           z3="11.25899"
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                     <atom elementType="Cu"
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                           x3="12.11908"
                           xFract="0.99699076"
                           y3="4.95539"
                           yFract="0.62459323"
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                     <atom elementType="Cu"
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                           xFract="0.32317301"
                           y3="6.52564"
                           yFract="0.82251257"
                           z3="11.94666"
                           zFract="0.41193531"/>
                     <atom elementType="Cu"
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                           x3="6.36764"
                           xFract="0.32162338"
                           y3="4.60912"
                           yFract="0.58094825"
                           z3="11.81226"
                           zFract="0.40730103"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.46334"
                           xFract="0.65176053"
                           y3="6.35126"
                           yFract="0.80053316"
                           z3="12.61905"
                           zFract="0.43512013"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.78575"
                           xFract="0.65658448"
                           y3="4.2488"
                           yFract="0.53553236"
                           z3="12.51781"
                           zFract="0.43162925"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.16695"
                           xFract="0.99291741"
                           y3="3.82967"
                           yFract="0.48270388"
                           z3="13.17145"
                           zFract="0.45416755"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.17039"
                           xFract="0.32842305"
                           y3="5.52485"
                           yFract="0.69636979"
                           z3="14.19264"
                           zFract="0.48937942"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.70425"
                           xFract="0.3079836"
                           y3="7.60614"
                           yFract="0.95870225"
                           z3="14.02879"
                           zFract="0.48372967"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.42997"
                           xFract="0.63535126"
                           y3="5.24838"
                           yFract="0.66152263"
                           z3="14.70716"
                           zFract="0.50712069"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.1656"
                           xFract="0.64074328"
                           y3="7.32061"
                           yFract="0.92271314"
                           z3="14.80166"
                           zFract="0.51037917"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="11.90547"
                           xFract="0.96336266"
                           y3="5.02727"
                           yFract="0.63365322"
                           z3="15.27989"
                           zFract="0.52686912"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="13.59958"
                           xFract="0.96208534"
                           y3="7.11479"
                           yFract="0.89677093"
                           z3="16.02666"
                           zFract="0.55261865"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="5.89492"
                           xFract="0.25170253"
                           y3="4.72358"
                           yFract="0.59537516"
                           z3="16.46343"
                           zFract="0.56767901"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.94718"
                           xFract="0.29119589"
                           y3="6.84541"
                           yFract="0.86281741"
                           z3="16.26918"
                           zFract="0.56098104"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="12.90716"
                           xFract="0.99653468"
                           y3="5.92511"
                           yFract="0.74681985"
                           z3="13.33458"
                           zFract="0.45979247"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="3.23896"
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                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16s20;s7s10s17;s11;s2s4s5;s3s5s24;;;s27;s27;s27s28s29;s28;s31;s27s28s30;s28s31s33;s30s33;s30s33s34s35;s31s32s34;;s33s34s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26;;s2s4s50;s50;s4s6s50s51s52;s51;s6s52s53;s51s53s54;s2s4s8s10s15s51s54s56;s52s53s55s56;s2s51;s4s6s10s22s53s56s57;s6s22s55s58s60;s15s17s56s57s60;s56s58s62;s17s19s58s60s62s63;s58s63;s19s61s64s65;s13;s15s21s48;s62s63s64;s13s55s58s65s66;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s49;;s27s29s75;;s29s75s76s77;s38s76;s27s31s33s79;s38s75s79;s27s29s33s35s40s76s80s81;s77s78s81;s29s35s42s81s82s83;s38s40s79s80s82;s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s87;s42s72s73s83s84s87s88;s72s88s89;s40s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.124">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.46756"
                           xFract="0.00844297"
                           y3="7.83738"
                           yFract="0.98784849"
                           z3="0.00321"
                           zFract="0.00011068"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.38972"
                           xFract="0.9762234"
                           y3="3.04332"
                           yFract="0.3835898"
                           z3="10.97997"
                           zFract="0.37860267"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73793"
                           xFract="0.98045832"
                           y3="0.9783"
                           yFract="0.12330807"
                           z3="11.23269"
                           zFract="0.38731676"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.72451"
                           xFract="0.31704901"
                           y3="2.64207"
                           yFract="0.33301497"
                           z3="11.75731"
                           zFract="0.40540629"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.11717"
                           xFract="0.33001317"
                           y3="0.54492"
                           yFract="0.06868346"
                           z3="11.80975"
                           zFract="0.40721449"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.0466"
                           xFract="0.63771783"
                           y3="2.30589"
                           yFract="0.29064176"
                           z3="12.59052"
                           zFract="0.43413638"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.59502"
                           xFract="0.66274344"
                           y3="0.27989"
                           yFract="0.03527823"
                           z3="12.63903"
                           zFract="0.43580907"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.3710"
                           xFract="0.99042819"
                           y3="7.7785"
                           yFract="0.98042706"
                           z3="13.68428"
                           zFract="0.47185055"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.85192"
                           xFract="0.31138412"
                           y3="1.62955"
                           yFract="0.2053937"
                           z3="14.06289"
                           zFract="0.48490548"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.56473"
                           xFract="0.32080663"
                           y3="3.63386"
                           yFract="0.45802336"
                           z3="14.10794"
                           zFract="0.48645886"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.31946"
                           xFract="0.65070321"
                           y3="1.28655"
                           yFract="0.16216088"
                           z3="14.95437"
                           zFract="0.51564479"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.87916"
                           xFract="0.65316504"
                           y3="3.17237"
                           yFract="0.39985568"
                           z3="14.84246"
                           zFract="0.511786"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.67626"
                           xFract="0.96158713"
                           y3="1.08992"
                           yFract="0.13737701"
                           z3="16.01886"
                           zFract="0.5523497"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.18425"
                           xFract="0.94334242"
                           y3="3.11776"
                           yFract="0.39297246"
                           z3="15.8173"
                           zFract="0.54539967"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.05434"
                           xFract="0.30002994"
                           y3="0.76532"
                           yFract="0.09646338"
                           z3="16.26513"
                           zFract="0.56084139"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.52612"
                           xFract="0.29519139"
                           y3="2.61586"
                           yFract="0.32971138"
                           z3="16.3467"
                           zFract="0.56365402"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.48216"
                           xFract="0.97224755"
                           y3="1.97122"
                           yFract="0.24845888"
                           z3="13.40406"
                           zFract="0.46218823"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.54541"
                           xFract="0.00426258"
                           y3="1.85046"
                           yFract="0.23323791"
                           z3="28.98041"
                           zFract="0.99927964"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.68977"
                           xFract="0.36337112"
                           y3="3.36488"
                           yFract="0.42412026"
                           z3="0.69724"
                           zFract="0.02404168"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.92699"
                           xFract="0.3371465"
                           y3="1.4660"
                           yFract="0.18477934"
                           z3="0.98083"
                           zFract="0.03382021"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.15861"
                           xFract="0.69151091"
                           y3="3.13434"
                           yFract="0.39506226"
                           z3="1.37086"
                           zFract="0.04726891"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.49887"
                           xFract="0.68155974"
                           y3="1.20027"
                           yFract="0.15128588"
                           z3="1.45288"
                           zFract="0.05009706"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.38296"
                           xFract="0.01457947"
                           y3="2.77393"
                           yFract="0.34963502"
                           z3="2.14619"
                           zFract="0.07400323"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.78013"
                           xFract="0.01263963"
                           y3="0.83011"
                           yFract="0.10462972"
                           z3="2.23926"
                           zFract="0.0772124"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.98908"
                           xFract="0.37443706"
                           y3="2.39697"
                           yFract="0.30212178"
                           z3="3.02219"
                           zFract="0.10420877"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.35016"
                           xFract="0.36179152"
                           y3="0.51512"
                           yFract="0.06492738"
                           z3="3.1206"
                           zFract="0.10760207"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.42044"
                           xFract="0.71630008"
                           y3="1.98443"
                           yFract="0.25012392"
                           z3="3.79399"
                           zFract="0.13082137"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.74485"
                           xFract="0.69994066"
                           y3="0.0945"
                           yFract="0.01191108"
                           z3="3.71882"
                           zFract="0.12822942"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.76237"
                           xFract="0.02383362"
                           y3="1.92209"
                           yFract="0.24226638"
                           z3="4.40097"
                           zFract="0.15175078"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.54998"
                           xFract="0.03245607"
                           y3="7.70018"
                           yFract="0.97055536"
                           z3="4.42796"
                           zFract="0.15268142"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.06247"
                           xFract="0.34168894"
                           y3="1.58688"
                           yFract="0.20001544"
                           z3="5.3958"
                           zFract="0.18605372"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.71209"
                           xFract="0.36087611"
                           y3="3.41696"
                           yFract="0.43068459"
                           z3="5.21034"
                           zFract="0.17965884"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.44616"
                           xFract="0.67128809"
                           y3="1.23758"
                           yFract="0.15598855"
                           z3="5.96646"
                           zFract="0.20573077"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.15232"
                           xFract="0.68260685"
                           y3="3.21494"
                           yFract="0.40522134"
                           z3="5.89325"
                           zFract="0.2032064"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.34592"
                           xFract="0.61499687"
                           y3="0.44832"
                           yFract="0.05650769"
                           z3="17.11055"
                           zFract="0.58999249"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.91053"
                           xFract="0.59897104"
                           y3="2.5235"
                           yFract="0.31807003"
                           z3="17.03645"
                           zFract="0.58743743"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.28422"
                           xFract="0.03330884"
                           y3="3.6920"
                           yFract="0.46535151"
                           z3="28.98363"
                           zFract="0.99939067"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.72145"
                           xFract="0.00160393"
                           y3="6.99141"
                           yFract="0.88121972"
                           z3="11.25718"
                           zFract="0.3881612"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.1126"
                           xFract="0.99702138"
                           y3="4.94715"
                           yFract="0.62355464"
                           z3="11.03264"
                           zFract="0.38041879"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="7.95318"
                           xFract="0.32325105"
                           y3="6.53486"
                           yFract="0.82367469"
                           z3="11.95664"
                           zFract="0.41227943"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.37059"
                           xFract="0.32262396"
                           y3="4.60281"
                           yFract="0.58015292"
                           z3="11.81266"
                           zFract="0.40731483"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.46429"
                           xFract="0.65180828"
                           y3="6.35195"
                           yFract="0.80062013"
                           z3="12.62285"
                           zFract="0.43525116"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.78213"
                           xFract="0.65657505"
                           y3="4.24446"
                           yFract="0.53498534"
                           z3="12.5222"
                           zFract="0.43178063"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.16209"
                           xFract="0.99263384"
                           y3="3.82653"
                           yFract="0.4823081"
                           z3="13.16627"
                           zFract="0.45398894"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.17393"
                           xFract="0.33007024"
                           y3="5.51285"
                           yFract="0.69485728"
                           z3="14.20372"
                           zFract="0.48976147"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.70813"
                           xFract="0.30923818"
                           y3="7.59845"
                           yFract="0.95773298"
                           z3="14.02698"
                           zFract="0.48366726"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.41503"
                           xFract="0.63335396"
                           y3="5.24989"
                           yFract="0.66171296"
                           z3="14.71144"
                           zFract="0.50726827"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.16415"
                           xFract="0.64084857"
                           y3="7.31779"
                           yFract="0.9223577"
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                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a79" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16s20;s7s10s17;s11;s2s4s5;s3s5s24;;;s27;s27;s27s28s29;s28;s31;s27s28s30;s28s31s33;s30s33;s30s33s34s35;s31s32s34;;s33s34s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26;;s2s4s50;s50;s4s6s50s51s52;s51;s6s52s53;s51s54;s2s4s8s10s15s51s54s56;s52s53s55s56;s2s51;s4s6s10s22s53s56s57;s6s22s55s58s60;s15s17s56s57s60;s56s58s62;s17s19s58s60s62s63;s58s63;s19s61s64s65;s13;s15s21s48;s62s63s64;s13s55s58s65s66;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s49;s1;s1s27s29s75;;s29s75s76s77;s1s38s76;s27s31s33s79;s38s75s79;s27s29s33s35s40s76s80s81;s77s78s81;s29s35s42s81s82s83;s38s40s79s80s82;s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s87;s42s72s73s83s84s87s88;s72s88s89;s40s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.125">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.46841"
                           xFract="0.00877381"
                           y3="7.83514"
                           yFract="0.98756615"
                           z3="0.01006"
                           zFract="0.00034688"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.40041"
                           xFract="0.97631642"
                           y3="3.05549"
                           yFract="0.38512375"
                           z3="10.98328"
                           zFract="0.3787168"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73671"
                           xFract="0.98006666"
                           y3="0.98069"
                           yFract="0.12360931"
                           z3="11.23043"
                           zFract="0.38723883"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.73122"
                           xFract="0.31782726"
                           y3="2.64257"
                           yFract="0.33307799"
                           z3="11.7555"
                           zFract="0.40534388"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12015"
                           xFract="0.33013818"
                           y3="0.54733"
                           yFract="0.06898723"
                           z3="11.80681"
                           zFract="0.40711311"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.05882"
                           xFract="0.63933788"
                           y3="2.30479"
                           yFract="0.29050312"
                           z3="12.59036"
                           zFract="0.43413087"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.59398"
                           xFract="0.66257769"
                           y3="0.28026"
                           yFract="0.03532487"
                           z3="12.6386"
                           zFract="0.43579424"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.37376"
                           xFract="0.99102919"
                           y3="7.77592"
                           yFract="0.98010187"
                           z3="13.68999"
                           zFract="0.47204744"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.86052"
                           xFract="0.31269021"
                           y3="1.62713"
                           yFract="0.20508868"
                           z3="14.07162"
                           zFract="0.4852065"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.57587"
                           xFract="0.32172358"
                           y3="3.63841"
                           yFract="0.45859685"
                           z3="14.10609"
                           zFract="0.48639507"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.32296"
                           xFract="0.65087025"
                           y3="1.28918"
                           yFract="0.16249238"
                           z3="14.95645"
                           zFract="0.51571651"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.89123"
                           xFract="0.65412223"
                           y3="3.17766"
                           yFract="0.40052245"
                           z3="14.84775"
                           zFract="0.51196841"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.67374"
                           xFract="0.96112164"
                           y3="1.09145"
                           yFract="0.13756985"
                           z3="16.02395"
                           zFract="0.55252521"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.18299"
                           xFract="0.94305674"
                           y3="3.11905"
                           yFract="0.39313506"
                           z3="15.8240"
                           zFract="0.54563069"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.05346"
                           xFract="0.29972363"
                           y3="0.76728"
                           yFract="0.09671043"
                           z3="16.27624"
                           zFract="0.56122447"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.52344"
                           xFract="0.29403761"
                           y3="2.62402"
                           yFract="0.33073989"
                           z3="16.35142"
                           zFract="0.56381677"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.47744"
                           xFract="0.97185724"
                           y3="1.96931"
                           yFract="0.24821814"
                           z3="13.40335"
                           zFract="0.46216375"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.54706"
                           xFract="0.00424249"
                           y3="1.85268"
                           yFract="0.23351772"
                           z3="28.98459"
                           zFract="0.99942378"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.68714"
                           xFract="0.36251997"
                           y3="3.3701"
                           yFract="0.4247782"
                           z3="0.6995"
                           zFract="0.02411961"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.93017"
                           xFract="0.33629694"
                           y3="1.47832"
                           yFract="0.18633219"
                           z3="0.98382"
                           zFract="0.03392331"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.15655"
                           xFract="0.69146321"
                           y3="3.13229"
                           yFract="0.39480387"
                           z3="1.37033"
                           zFract="0.04725064"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.49462"
                           xFract="0.68125268"
                           y3="1.19811"
                           yFract="0.15101362"
                           z3="1.45251"
                           zFract="0.0500843"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.38166"
                           xFract="0.01484445"
                           y3="2.76971"
                           yFract="0.34910312"
                           z3="2.1523"
                           zFract="0.07421391"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.78638"
                           xFract="0.01283169"
                           y3="0.83586"
                           yFract="0.10535447"
                           z3="2.23045"
                           zFract="0.07690862"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.97886"
                           xFract="0.37282201"
                           y3="2.40047"
                           yFract="0.30256293"
                           z3="3.02497"
                           zFract="0.10430463"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.35134"
                           xFract="0.36075344"
                           y3="0.52686"
                           yFract="0.06640712"
                           z3="3.12504"
                           zFract="0.10775516"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.42208"
                           xFract="0.71666294"
                           y3="1.98284"
                           yFract="0.24992351"
                           z3="3.80704"
                           zFract="0.13127135"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.73769"
                           xFract="0.69952329"
                           y3="0.08987"
                           yFract="0.0113275"
                           z3="3.73068"
                           zFract="0.12863837"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.76646"
                           xFract="0.02319828"
                           y3="1.9334"
                           yFract="0.24369193"
                           z3="4.39854"
                           zFract="0.15166699"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.54939"
                           xFract="0.03321206"
                           y3="7.69196"
                           yFract="0.96951928"
                           z3="4.42862"
                           zFract="0.15270418"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.06498"
                           xFract="0.3413929"
                           y3="1.59289"
                           yFract="0.20077296"
                           z3="5.39962"
                           zFract="0.18618544"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.72317"
                           xFract="0.36245418"
                           y3="3.41488"
                           yFract="0.43042242"
                           z3="5.21079"
                           zFract="0.17967435"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.44855"
                           xFract="0.67156913"
                           y3="1.23772"
                           yFract="0.15600619"
                           z3="5.97345"
                           zFract="0.20597179"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.14835"
                           xFract="0.6830997"
                           y3="3.20519"
                           yFract="0.40399242"
                           z3="5.8969"
                           zFract="0.20333226"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.34795"
                           xFract="0.61521127"
                           y3="0.44868"
                           yFract="0.05655306"
                           z3="17.11211"
                           zFract="0.59004628"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.91801"
                           xFract="0.59913147"
                           y3="2.53107"
                           yFract="0.31902417"
                           z3="17.0374"
                           zFract="0.58747019"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.28306"
                           xFract="0.03276628"
                           y3="3.69596"
                           yFract="0.46585064"
                           z3="28.98742"
                           zFract="0.99952136"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.72663"
                           xFract="0.00157813"
                           y3="6.99801"
                           yFract="0.8820516"
                           z3="11.25451"
                           zFract="0.38806914"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.10608"
                           xFract="0.99700571"
                           y3="4.93932"
                           yFract="0.62256772"
                           z3="11.02382"
                           zFract="0.38011467"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="7.96194"
                           xFract="0.32338806"
                           y3="6.54423"
                           yFract="0.82485572"
                           z3="11.96629"
                           zFract="0.41261218"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.37366"
                           xFract="0.32364541"
                           y3="4.59644"
                           yFract="0.57935002"
                           z3="11.8133"
                           zFract="0.4073369"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.46515"
                           xFract="0.65195684"
                           y3="6.35153"
                           yFract="0.80056719"
                           z3="12.62646"
                           zFract="0.43537564"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
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                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a64 a69" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                     <bond atomRefs2="a64 a95" order="S"/>
                     <bond atomRefs2="a64 a96" order="S"/>
                     <bond atomRefs2="a65 a66" order="S"/>
                     <bond atomRefs2="a65 a96" order="S"/>
                     <bond atomRefs2="a66 a96" order="S"/>
                     <bond atomRefs2="a66 a70" order="S"/>
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                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a79" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16s20;s7s10s17;s11;s2s4s5;s3s5s24;;;s27;s27;s27s28s29;s28;s31;s27s28s30;s28s31s33;s30s33;s30s33s34s35;s31s32s34;;s33s34s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26;;s2s4s50;s50;s4s6s50s51s52;s51;s6s52s53;s51s54;s2s4s8s10s15s51s54s56;s52s53s56;s2s51;s4s6s10s22s53s56s57;s6s22s55s58s60;s15s17s56s57s60;s56s58s62;s17s19s58s60s62s63;s58s63;s19s61s64s65;s13;s15s21s48;s62s63s64;s13s55s58s66;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s49;s1;s1s27s29s75;;s29s75s76s77;s1s38s76;s27s31s33s79;s38s75s79;s27s29s33s35s40s76s80s81;s77s78s81;s29s35s42s81s82s83;s38s40s79s80s82;s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s87;s42s72s73s83s87s88;s72s88s89;s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.126">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.46908"
                           xFract="0.00911772"
                           y3="7.83255"
                           yFract="0.9872397"
                           z3="0.01696"
                           zFract="0.0005848"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.41165"
                           xFract="0.9766024"
                           y3="3.06642"
                           yFract="0.3865014"
                           z3="10.9872"
                           zFract="0.37885197"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73658"
                           xFract="0.97977936"
                           y3="0.98338"
                           yFract="0.12394837"
                           z3="11.22796"
                           zFract="0.38715366"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.73794"
                           xFract="0.31864707"
                           y3="2.64267"
                           yFract="0.33309059"
                           z3="11.75417"
                           zFract="0.40529802"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12309"
                           xFract="0.33014733"
                           y3="0.55084"
                           yFract="0.06942964"
                           z3="11.80404"
                           zFract="0.4070176"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.07153"
                           xFract="0.64104062"
                           y3="2.30347"
                           yFract="0.29033674"
                           z3="12.59055"
                           zFract="0.43413742"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.59286"
                           xFract="0.66234258"
                           y3="0.28122"
                           yFract="0.03544587"
                           z3="12.63804"
                           zFract="0.43577493"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.37704"
                           xFract="0.99158552"
                           y3="7.77442"
                           yFract="0.97991281"
                           z3="13.69525"
                           zFract="0.47222881"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.86922"
                           xFract="0.31396932"
                           y3="1.6251"
                           yFract="0.20483281"
                           z3="14.08001"
                           zFract="0.4854958"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.5861"
                           xFract="0.32256748"
                           y3="3.64257"
                           yFract="0.45912119"
                           z3="14.10416"
                           zFract="0.48632852"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.32606"
                           xFract="0.65096773"
                           y3="1.29201"
                           yFract="0.16284908"
                           z3="14.95827"
                           zFract="0.51577927"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.90343"
                           xFract="0.6550511"
                           y3="3.18339"
                           yFract="0.40124467"
                           z3="14.85307"
                           zFract="0.51215185"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.67125"
                           xFract="0.96060238"
                           y3="1.09355"
                           yFract="0.13783455"
                           z3="16.02848"
                           zFract="0.55268141"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.18271"
                           xFract="0.94294149"
                           y3="3.11985"
                           yFract="0.39323589"
                           z3="15.83017"
                           zFract="0.54584344"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.05214"
                           xFract="0.29941037"
                           y3="0.76877"
                           yFract="0.09689823"
                           z3="16.28729"
                           zFract="0.56160549"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.52103"
                           xFract="0.29281332"
                           y3="2.63321"
                           yFract="0.33189822"
                           z3="16.35569"
                           zFract="0.56396401"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.47312"
                           xFract="0.97155263"
                           y3="1.96704"
                           yFract="0.24793202"
                           z3="13.4027"
                           zFract="0.46214133"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.54917"
                           xFract="0.00431451"
                           y3="1.85455"
                           yFract="0.23375342"
                           z3="28.98899"
                           zFract="0.99957549"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.68421"
                           xFract="0.36160051"
                           y3="3.37563"
                           yFract="0.42547522"
                           z3="0.70188"
                           zFract="0.02420167"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.93408"
                           xFract="0.33557887"
                           y3="1.49023"
                           yFract="0.18783336"
                           z3="0.98554"
                           zFract="0.03398261"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.15397"
                           xFract="0.69131198"
                           y3="3.13063"
                           yFract="0.39459464"
                           z3="1.37001"
                           zFract="0.0472396"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.49039"
                           xFract="0.68097532"
                           y3="1.19568"
                           yFract="0.15070734"
                           z3="1.45217"
                           zFract="0.05007258"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.38052"
                           xFract="0.01504146"
                           y3="2.76636"
                           yFract="0.34868088"
                           z3="2.15882"
                           zFract="0.07443873"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.7930"
                           xFract="0.0130765"
                           y3="0.84154"
                           yFract="0.1060704"
                           z3="2.2217"
                           zFract="0.07660691"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.96835"
                           xFract="0.37113786"
                           y3="2.4043"
                           yFract="0.30304568"
                           z3="3.02807"
                           zFract="0.10441152"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.35198"
                           xFract="0.35973742"
                           y3="0.53772"
                           yFract="0.06777595"
                           z3="3.12956"
                           zFract="0.10791102"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.42324"
                           xFract="0.71687779"
                           y3="1.98213"
                           yFract="0.24983402"
                           z3="3.81973"
                           zFract="0.13170892"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.7306"
                           xFract="0.69906515"
                           y3="0.08573"
                           yFract="0.01080568"
                           z3="3.74227"
                           zFract="0.129038"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.77039"
                           xFract="0.02266318"
                           y3="1.94352"
                           yFract="0.24496749"
                           z3="4.39677"
                           zFract="0.15160596"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.54934"
                           xFract="0.03400248"
                           y3="7.68406"
                           yFract="0.96852354"
                           z3="4.42948"
                           zFract="0.15273384"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.0676"
                           xFract="0.34115279"
                           y3="1.59848"
                           yFract="0.20147754"
                           z3="5.40167"
                           zFract="0.18625613"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.73449"
                           xFract="0.36395905"
                           y3="3.41382"
                           yFract="0.43028881"
                           z3="5.21102"
                           zFract="0.17968228"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.45171"
                           xFract="0.67194628"
                           y3="1.23785"
                           yFract="0.15602258"
                           z3="5.98025"
                           zFract="0.20620626"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.14435"
                           xFract="0.68358079"
                           y3="3.19552"
                           yFract="0.40277358"
                           z3="5.90083"
                           zFract="0.20346777"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.34998"
                           xFract="0.61544482"
                           y3="0.44885"
                           yFract="0.05657449"
                           z3="17.11341"
                           zFract="0.59009111"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.92537"
                           xFract="0.5992902"
                           y3="2.53851"
                           yFract="0.31996193"
                           z3="17.03836"
                           zFract="0.58750329"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.28203"
                           xFract="0.0322307"
                           y3="3.70001"
                           yFract="0.46636111"
                           z3="28.99159"
                           zFract="0.99966514"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.73067"
                           xFract="0.00146399"
                           y3="7.00409"
                           yFract="0.88281794"
                           z3="11.25101"
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                     <bond atomRefs2="a61 a66" order="S"/>
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                     <bond atomRefs2="a64 a69" order="S"/>
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                     <bond atomRefs2="a64 a95" order="S"/>
                     <bond atomRefs2="a64 a96" order="S"/>
                     <bond atomRefs2="a65 a66" order="S"/>
                     <bond atomRefs2="a65 a96" order="S"/>
                     <bond atomRefs2="a66 a96" order="S"/>
                     <bond atomRefs2="a66 a70" order="S"/>
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                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a79" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;;s8s9s12;s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16s20;s7s10s17;s11;s2s4s5;s3s5s24;;;s27;s27;s27s28s29;s28;s31;s27s28s30;s28s31s33;s30s33;s30s33s34s35;s31s32s34;;s33s34s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26;;s2s4s50;s50;s4s6s50s51s52;s51;s6s52s53;s51s54;s2s4s8s10s15s51s54s56;s52s53s56;s2s51;s4s6s10s22s53s56s57;s6s22s55s58s60;s15s17s56s60;s56s58s62;s17s19s58s60s62s63;s58s63;s19s61s64s65;s13;s15s21s48;s62s63s64;s13s55s58s66;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s49;s1;s1s27s29s75;;s29s75s77;s1s38s76;s27s31s33s79;s38s75s79;s27s29s33s35s40s76s80s81;s77s78s81;s29s35s42s81s82s83;s38s40s79s80s82;s33s37s39s40s44s80s85;s38s40s42s81s82s85;s38s87;s42s72s73s83s87s88;s72s88s89;s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.127">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.46955"
                           xFract="0.00946617"
                           y3="7.82967"
                           yFract="0.98687669"
                           z3="0.02381"
                           zFract="0.000821"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.42329"
                           xFract="0.97707693"
                           y3="3.07597"
                           yFract="0.38770511"
                           z3="10.99163"
                           zFract="0.37900472"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.7376"
                           xFract="0.97960181"
                           y3="0.98639"
                           yFract="0.12432776"
                           z3="11.22527"
                           zFract="0.38706091"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.74468"
                           xFract="0.31951272"
                           y3="2.64234"
                           yFract="0.333049"
                           z3="11.75335"
                           zFract="0.40526975"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12603"
                           xFract="0.33004556"
                           y3="0.55545"
                           yFract="0.0700107"
                           z3="11.80148"
                           zFract="0.40692933"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.08463"
                           xFract="0.64281674"
                           y3="2.3019"
                           yFract="0.29013885"
                           z3="12.5911"
                           zFract="0.43415638"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.59169"
                           xFract="0.66204482"
                           y3="0.28274"
                           yFract="0.03563746"
                           z3="12.63739"
                           zFract="0.43575252"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.38084"
                           xFract="0.99209917"
                           y3="7.77398"
                           yFract="0.97985735"
                           z3="13.70005"
                           zFract="0.47239432"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.87797"
                           xFract="0.31521125"
                           y3="1.6235"
                           yFract="0.20463114"
                           z3="14.08803"
                           zFract="0.48577234"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.59533"
                           xFract="0.32333326"
                           y3="3.64628"
                           yFract="0.45958881"
                           z3="14.10219"
                           zFract="0.4862606"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.32879"
                           xFract="0.65100035"
                           y3="1.29503"
                           yFract="0.16322973"
                           z3="14.95983"
                           zFract="0.51583306"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.91569"
                           xFract="0.6559521"
                           y3="3.18947"
                           yFract="0.40201102"
                           z3="14.85839"
                           zFract="0.51233529"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.66881"
                           xFract="0.96003081"
                           y3="1.09623"
                           yFract="0.13817234"
                           z3="16.03245"
                           zFract="0.5528183"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.18344"
                           xFract="0.9430014"
                           y3="3.12015"
                           yFract="0.3932737"
                           z3="15.83579"
                           zFract="0.54603722"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.05038"
                           xFract="0.29908613"
                           y3="0.76983"
                           yFract="0.09703184"
                           z3="16.29826"
                           zFract="0.56198375"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.51894"
                           xFract="0.29153073"
                           y3="2.64337"
                           yFract="0.33317882"
                           z3="16.35951"
                           zFract="0.56409572"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.46927"
                           xFract="0.97134538"
                           y3="1.96438"
                           yFract="0.24759675"
                           z3="13.40213"
                           zFract="0.46212168"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.55175"
                           xFract="0.00447684"
                           y3="1.8561"
                           yFract="0.23394879"
                           z3="28.99357"
                           zFract="0.99973342"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.6810"
                           xFract="0.36062126"
                           y3="3.38141"
                           yFract="0.42620375"
                           z3="0.70436"
                           zFract="0.02428719"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.93869"
                           xFract="0.33499565"
                           y3="1.50166"
                           yFract="0.18927404"
                           z3="0.98597"
                           zFract="0.03399744"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.15086"
                           xFract="0.69105092"
                           y3="3.12941"
                           yFract="0.39444086"
                           z3="1.3699"
                           zFract="0.04723581"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.48618"
                           xFract="0.68071858"
                           y3="1.19307"
                           yFract="0.15037837"
                           z3="1.45192"
                           zFract="0.05006396"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.37955"
                           xFract="0.01516266"
                           y3="2.76397"
                           yFract="0.34837963"
                           z3="2.1657"
                           zFract="0.07467596"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.79989"
                           xFract="0.01336171"
                           y3="0.84715"
                           yFract="0.1067775"
                           z3="2.21313"
                           zFract="0.0763114"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.95767"
                           xFract="0.36940045"
                           y3="2.40845"
                           yFract="0.30356875"
                           z3="3.03151"
                           zFract="0.10453014"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.35204"
                           xFract="0.35874757"
                           y3="0.54761"
                           yFract="0.06902252"
                           z3="3.13414"
                           zFract="0.10806894"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.42394"
                           xFract="0.71695718"
                           y3="1.9822"
                           yFract="0.24984284"
                           z3="3.83194"
                           zFract="0.13212993"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.72363"
                           xFract="0.69856637"
                           y3="0.08214"
                           yFract="0.01035319"
                           z3="3.75353"
                           zFract="0.12942626"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.77418"
                           xFract="0.02224288"
                           y3="1.95233"
                           yFract="0.24607793"
                           z3="4.39574"
                           zFract="0.15157044"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.54988"
                           xFract="0.03482442"
                           y3="7.67657"
                           yFract="0.96757948"
                           z3="4.43051"
                           zFract="0.15276935"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.07033"
                           xFract="0.34097266"
                           y3="1.60361"
                           yFract="0.20212414"
                           z3="5.40196"
                           zFract="0.18626612"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.74595"
                           xFract="0.36537835"
                           y3="3.41378"
                           yFract="0.43028377"
                           z3="5.21104"
                           zFract="0.17968297"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.45556"
                           xFract="0.67241871"
                           y3="1.23788"
                           yFract="0.15602636"
                           z3="5.98684"
                           zFract="0.2064335"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.14038"
                           xFract="0.68404742"
                           y3="3.18603"
                           yFract="0.40157743"
                           z3="5.90506"
                           zFract="0.20361362"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.35202"
                           xFract="0.61569474"
                           y3="0.44887"
                           yFract="0.05657701"
                           z3="17.11443"
                           zFract="0.59012628"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.93255"
                           xFract="0.59944283"
                           y3="2.54579"
                           yFract="0.32087953"
                           z3="17.03935"
                           zFract="0.58753743"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.2811"
                           xFract="0.03169638"
                           y3="3.70417"
                           yFract="0.46688545"
                           z3="28.99613"
                           zFract="0.99982169"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
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                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
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                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;;s9s12;s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s16s20;s7s10s17;s11;s2s4s5;s3s5s24;;;s27;s27;s27s28s29;s28;s31;s27s28s30;s28s31s33;s30s33;s30s33s34s35;s31s32s34;;s33s34s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26;;s2s4s50;s50;s4s6s50s51s52;s51;s6s52s53;s51s54;s2s4s8s10s15s51s54s56;s52s53s56;s2s51;s4s6s10s17s22s53s56s57;s6s22s55s58s60;s15s17s56s60;s56s58s62;s17s19s58s60s62s63;s58s63;s19s61s64s65;s13;s15s21s48s62;s62s63s64;s15s54s57s62;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s49;s1;s1s27s29s75;;s29s75s77;s1s38s76;s27s31s33s79;s38s75s79;s27s29s33s35s40s76s80s81;s77s78s81;s29s35s42s81s82s83;s38s40s79s80s82;s33s37s39s40s44s80s85;s38s40s42s81s82s85;s38s87;s42s72s73s83s87s88;s72s88s89;s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.128">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.4698"
                           xFract="0.00981064"
                           y3="7.82656"
                           yFract="0.9864847"
                           z3="0.03046"
                           zFract="0.0010503"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.43519"
                           xFract="0.9777318"
                           y3="3.08405"
                           yFract="0.38872354"
                           z3="10.99651"
                           zFract="0.37917299"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73982"
                           xFract="0.9795412"
                           y3="0.98971"
                           yFract="0.12474622"
                           z3="11.22233"
                           zFract="0.38695953"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.75142"
                           xFract="0.32042172"
                           y3="2.64158"
                           yFract="0.33295321"
                           z3="11.75309"
                           zFract="0.40526078"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12897"
                           xFract="0.32983288"
                           y3="0.56116"
                           yFract="0.0707304"
                           z3="11.79916"
                           zFract="0.40684933"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.09802"
                           xFract="0.64465589"
                           y3="2.30006"
                           yFract="0.28990693"
                           z3="12.59202"
                           zFract="0.4341881"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.59048"
                           xFract="0.66168565"
                           y3="0.28482"
                           yFract="0.03589963"
                           z3="12.63668"
                           zFract="0.43572803"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.38517"
                           xFract="0.99257139"
                           y3="7.7746"
                           yFract="0.97993549"
                           z3="13.70439"
                           zFract="0.47254397"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.88672"
                           xFract="0.31640881"
                           y3="1.62234"
                           yFract="0.20448493"
                           z3="14.09568"
                           zFract="0.48603612"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.60349"
                           xFract="0.32401933"
                           y3="3.64947"
                           yFract="0.45999089"
                           z3="14.10018"
                           zFract="0.48619129"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.33115"
                           xFract="0.6509651"
                           y3="1.29827"
                           yFract="0.16363811"
                           z3="14.96116"
                           zFract="0.51587892"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.92793"
                           xFract="0.65682743"
                           y3="3.19578"
                           yFract="0.40280635"
                           z3="14.86368"
                           zFract="0.51251769"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.66644"
                           xFract="0.95941444"
                           y3="1.09944"
                           yFract="0.13857694"
                           z3="16.03588"
                           zFract="0.55293657"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.18524"
                           xFract="0.94324587"
                           y3="3.11993"
                           yFract="0.39324597"
                           z3="15.84087"
                           zFract="0.54621239"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.04822"
                           xFract="0.29875383"
                           y3="0.77048"
                           yFract="0.09711377"
                           z3="16.30913"
                           zFract="0.56235856"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.51719"
                           xFract="0.29019736"
                           y3="2.65445"
                           yFract="0.33457538"
                           z3="16.36289"
                           zFract="0.56421227"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.46598"
                           xFract="0.97125066"
                           y3="1.96129"
                           yFract="0.24720728"
                           z3="13.40166"
                           zFract="0.46210547"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.55479"
                           xFract="0.00472824"
                           y3="1.85733"
                           yFract="0.23410382"
                           z3="28.99829"
                           zFract="0.99989617"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.67754"
                           xFract="0.359594"
                           y3="3.38736"
                           yFract="0.42695371"
                           z3="0.70694"
                           zFract="0.02437615"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.94399"
                           xFract="0.33455108"
                           y3="1.51256"
                           yFract="0.19064791"
                           z3="0.98511"
                           zFract="0.03396779"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.14722"
                           xFract="0.69067702"
                           y3="3.12866"
                           yFract="0.39434633"
                           z3="1.37001"
                           zFract="0.0472396"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.48199"
                           xFract="0.68047842"
                           y3="1.19032"
                           yFract="0.15003175"
                           z3="1.4518"
                           zFract="0.05005982"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.37876"
                           xFract="0.01520526"
                           y3="2.76258"
                           yFract="0.34820443"
                           z3="2.17285"
                           zFract="0.0749225"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.80697"
                           xFract="0.01367946"
                           y3="0.85267"
                           yFract="0.10747326"
                           z3="2.20489"
                           zFract="0.07602728"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.9469"
                           xFract="0.36762168"
                           y3="2.4129"
                           yFract="0.30412965"
                           z3="3.03532"
                           zFract="0.10466151"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.35153"
                           xFract="0.35779221"
                           y3="0.55646"
                           yFract="0.070138"
                           z3="3.13875"
                           zFract="0.1082279"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.42417"
                           xFract="0.71690996"
                           y3="1.98295"
                           yFract="0.24993737"
                           z3="3.84357"
                           zFract="0.13253095"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.71682"
                           xFract="0.69802484"
                           y3="0.07917"
                           yFract="0.00997884"
                           z3="3.7644"
                           zFract="0.12980107"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.77785"
                           xFract="0.02195095"
                           y3="1.95972"
                           yFract="0.24700939"
                           z3="4.39552"
                           zFract="0.15156285"/>
                     <atom elementType="Cu"
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                           xFract="0.03567049"
                           y3="7.6696"
                           yFract="0.96670096"
                           z3="4.43166"
                           zFract="0.15280901"/>
                     <atom elementType="Cu"
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                           xFract="0.34085496"
                           y3="1.60828"
                           yFract="0.20271276"
                           z3="5.40051"
                           zFract="0.18621613"/>
                     <atom elementType="Cu"
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                           xFract="0.36670199"
                           y3="3.41475"
                           yFract="0.43040603"
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                           zFract="0.17967711"/>
                     <atom elementType="Cu"
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                           xFract="0.67298262"
                           y3="1.23775"
                           yFract="0.15600998"
                           z3="5.9932"
                           zFract="0.2066528"/>
                     <atom elementType="Cu"
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                           x3="8.1365"
                           xFract="0.68449795"
                           y3="3.17681"
                           yFract="0.40041531"
                           z3="5.90958"
                           zFract="0.20376948"/>
                     <atom elementType="Cu"
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                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
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                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
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                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;;s9s12;s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s16s20;s7s10s17;s11;s2s4s5;s3s5s24;;;s27;s27;s27s28s29;s28;s31;s27s28s30;s28s31s33;s33;s30s33s34s35;s31s32s34;;s33s34s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26;;s2s4s50;s50;s4s6s50s51s52;s51;s6s52s53;s51s54;s2s4s8s10s15s51s54s56;s52s53s56;s2s51;s4s6s10s17s22s53s56s57;s6s22s55s58s60;s15s17s56s60;s56s58s62;s17s19s58s60s62s63;s58s63;s19s61s64s65;s13;s15s21s48s62;s62s63s64;s15s54s57s62;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s49;s1;s1s27s29s75;;s29s75s77;s1s38s76;s27s31s33s79;s38s75s79;s27s29s33s35s40s76s80s81;s77s78s81;s29s35s42s81s82s83;s38s40s79s80s82;s33s37s39s40s44s80s85;s38s40s42s81s82s85;s38s87;s42s72s73s83s87s88;s72s88s89;s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.129">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.46983"
                           xFract="0.01014306"
                           y3="7.8233"
                           yFract="0.9860738"
                           z3="0.03681"
                           zFract="0.00126925"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.44722"
                           xFract="0.97855901"
                           y3="3.09058"
                           yFract="0.38954661"
                           z3="11.00174"
                           zFract="0.37935332"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74326"
                           xFract="0.9796"
                           y3="0.99334"
                           yFract="0.12520376"
                           z3="11.21914"
                           zFract="0.38684954"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.75818"
                           xFract="0.32137655"
                           y3="2.64039"
                           yFract="0.33280322"
                           z3="11.75342"
                           zFract="0.40527216"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13193"
                           xFract="0.32951275"
                           y3="0.56796"
                           yFract="0.0715875"
                           z3="11.79712"
                           zFract="0.40677899"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.11163"
                           xFract="0.64655045"
                           y3="2.29794"
                           yFract="0.28963972"
                           z3="12.59334"
                           zFract="0.43423362"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.58925"
                           xFract="0.66127057"
                           y3="0.28743"
                           yFract="0.0362286"
                           z3="12.63595"
                           zFract="0.43570286"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.39002"
                           xFract="0.99300599"
                           y3="7.77623"
                           yFract="0.98014094"
                           z3="13.70826"
                           zFract="0.47267741"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.89544"
                           xFract="0.3175573"
                           y3="1.62163"
                           yFract="0.20439544"
                           z3="14.10295"
                           zFract="0.4862868"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.61055"
                           xFract="0.32462703"
                           y3="3.65209"
                           yFract="0.46032112"
                           z3="14.09817"
                           zFract="0.48612198"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.33317"
                           xFract="0.65086568"
                           y3="1.30173"
                           yFract="0.16407422"
                           z3="14.96227"
                           zFract="0.5159172"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.94006"
                           xFract="0.65767607"
                           y3="3.20222"
                           yFract="0.40361807"
                           z3="14.86891"
                           zFract="0.51269803"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.66416"
                           xFract="0.95875878"
                           y3="1.10315"
                           yFract="0.13904456"
                           z3="16.03877"
                           zFract="0.55303622"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.18814"
                           xFract="0.94367964"
                           y3="3.11918"
                           yFract="0.39315144"
                           z3="15.84541"
                           zFract="0.54636893"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.04565"
                           xFract="0.29841124"
                           y3="0.77073"
                           yFract="0.09714528"
                           z3="16.31991"
                           zFract="0.56273027"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.5158"
                           xFract="0.28882073"
                           y3="2.6664"
                           yFract="0.3360816"
                           z3="16.36584"
                           zFract="0.56431399"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.46333"
                           xFract="0.97127934"
                           y3="1.95776"
                           yFract="0.24676234"
                           z3="13.40132"
                           zFract="0.46209375"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.55831"
                           xFract="0.00506917"
                           y3="1.85826"
                           yFract="0.23422104"
                           z3="0.00182"
                           zFract="0.00006276"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.67384"
                           xFract="0.358525"
                           y3="3.39343"
                           yFract="0.42771879"
                           z3="0.70962"
                           zFract="0.02446856"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.94992"
                           xFract="0.33424281"
                           y3="1.52288"
                           yFract="0.19194867"
                           z3="0.98298"
                           zFract="0.03389434"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.14306"
                           xFract="0.69018647"
                           y3="3.12843"
                           yFract="0.39431734"
                           z3="1.37034"
                           zFract="0.04725098"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.47785"
                           xFract="0.6802515"
                           y3="1.1875"
                           yFract="0.1496763"
                           z3="1.45186"
                           zFract="0.05006189"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.37819"
                           xFract="0.01516713"
                           y3="2.76226"
                           yFract="0.3481641"
                           z3="2.18021"
                           zFract="0.07517628"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.81415"
                           xFract="0.01401863"
                           y3="0.8581"
                           yFract="0.10815767"
                           z3="2.19709"
                           zFract="0.07575832"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.93613"
                           xFract="0.36581568"
                           y3="2.41762"
                           yFract="0.30472457"
                           z3="3.03951"
                           zFract="0.10480599"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.35043"
                           xFract="0.3568759"
                           y3="0.5642"
                           yFract="0.07111358"
                           z3="3.14335"
                           zFract="0.10838652"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.42396"
                           xFract="0.71675092"
                           y3="1.98427"
                           yFract="0.25010375"
                           z3="3.85453"
                           zFract="0.13290886"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.71023"
                           xFract="0.69744191"
                           y3="0.07688"
                           yFract="0.0096902"
                           z3="3.77482"
                           zFract="0.13016037"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.7814"
                           xFract="0.02179746"
                           y3="1.96559"
                           yFract="0.24774926"
                           z3="4.39621"
                           zFract="0.15158665"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.55284"
                           xFract="0.03653409"
                           y3="7.66324"
                           yFract="0.96589932"
                           z3="4.4329"
                           zFract="0.15285176"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.07618"
                           xFract="0.34080273"
                           y3="1.61246"
                           yFract="0.20323962"
                           z3="5.39735"
                           zFract="0.18610717"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.76893"
                           xFract="0.36792187"
                           y3="3.4167"
                           yFract="0.43065181"
                           z3="5.21055"
                           zFract="0.17966608"/>
                     <atom elementType="Cu"
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                           xFract="0.67363617"
                           y3="1.23738"
                           yFract="0.15596334"
                           z3="5.99932"
                           zFract="0.20686382"/>
                     <atom elementType="Cu"
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                           x3="8.13278"
                           xFract="0.68492891"
                           y3="3.16798"
                           yFract="0.39930235"
                           z3="5.91442"
                           zFract="0.20393637"/>
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                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
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                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
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                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
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                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.130">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.46964"
                           xFract="0.01045941"
                           y3="7.81993"
                           yFract="0.98564903"
                           z3="0.04276"
                           zFract="0.00147442"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.45924"
                           xFract="0.97955036"
                           y3="3.09547"
                           yFract="0.39016296"
                           z3="11.00726"
                           zFract="0.37954366"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74794"
                           xFract="0.97978168"
                           y3="0.99727"
                           yFract="0.12569911"
                           z3="11.21566"
                           zFract="0.38672954"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.76497"
                           xFract="0.32237743"
                           y3="2.63878"
                           yFract="0.33260029"
                           z3="11.75438"
                           zFract="0.40530526"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13494"
                           xFract="0.32909192"
                           y3="0.57582"
                           yFract="0.0725782"
                           z3="11.79539"
                           zFract="0.40671934"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.12536"
                           xFract="0.64849109"
                           y3="2.29551"
                           yFract="0.28933343"
                           z3="12.59505"
                           zFract="0.43429258"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.58803"
                           xFract="0.66080429"
                           y3="0.29056"
                           yFract="0.03662311"
                           z3="12.63523"
                           zFract="0.43567804"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.3954"
                           xFract="0.99340622"
                           y3="7.77885"
                           yFract="0.98047118"
                           z3="13.71165"
                           zFract="0.4727943"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.90409"
                           xFract="0.31865075"
                           y3="1.62138"
                           yFract="0.20436393"
                           z3="14.10984"
                           zFract="0.48652438"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.61645"
                           xFract="0.325155"
                           y3="3.65408"
                           yFract="0.46057195"
                           z3="14.09617"
                           zFract="0.48605302"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.33486"
                           xFract="0.6507013"
                           y3="1.30543"
                           yFract="0.16454058"
                           z3="14.96316"
                           zFract="0.51594788"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.95202"
                           xFract="0.65850069"
                           y3="3.20869"
                           yFract="0.40443357"
                           z3="14.87405"
                           zFract="0.51287526"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.66198"
                           xFract="0.95807109"
                           y3="1.1073"
                           yFract="0.13956764"
                           z3="16.04114"
                           zFract="0.55311794"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.19216"
                           xFract="0.94430315"
                           y3="3.11792"
                           yFract="0.39299263"
                           z3="15.84943"
                           zFract="0.54650755"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.04274"
                           xFract="0.29806195"
                           y3="0.77063"
                           yFract="0.09713267"
                           z3="16.33058"
                           zFract="0.56309818"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.51481"
                           xFract="0.28741081"
                           y3="2.67917"
                           yFract="0.33769117"
                           z3="16.36839"
                           zFract="0.56440192"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.46138"
                           xFract="0.97144387"
                           y3="1.95374"
                           yFract="0.24625565"
                           z3="13.40111"
                           zFract="0.46208651"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.56231"
                           xFract="0.00549762"
                           y3="1.85891"
                           yFract="0.23430297"
                           z3="0.00675"
                           zFract="0.00023275"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.66994"
                           xFract="0.35742625"
                           y3="3.39955"
                           yFract="0.42849017"
                           z3="0.71237"
                           zFract="0.02456338"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.95646"
                           xFract="0.33407036"
                           y3="1.5326"
                           yFract="0.19317381"
                           z3="0.97961"
                           zFract="0.03377814"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.13838"
                           xFract="0.68957724"
                           y3="3.12874"
                           yFract="0.39435641"
                           z3="1.37087"
                           zFract="0.04726926"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.47375"
                           xFract="0.68002951"
                           y3="1.18468"
                           yFract="0.14932086"
                           z3="1.45214"
                           zFract="0.05007155"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.37785"
                           xFract="0.01504548"
                           y3="2.76305"
                           yFract="0.34826367"
                           z3="2.18773"
                           zFract="0.07543558"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.82137"
                           xFract="0.01437182"
                           y3="0.86344"
                           yFract="0.10883074"
                           z3="2.18983"
                           zFract="0.07550799"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.92543"
                           xFract="0.36399212"
                           y3="2.4226"
                           yFract="0.30535227"
                           z3="3.04408"
                           zFract="0.10496357"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.34875"
                           xFract="0.35600695"
                           y3="0.57076"
                           yFract="0.07194042"
                           z3="3.14789"
                           zFract="0.10854306"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.42332"
                           xFract="0.71649038"
                           y3="1.98607"
                           yFract="0.25033063"
                           z3="3.86475"
                           zFract="0.13326126"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.7039"
                           xFract="0.69681647"
                           y3="0.07533"
                           yFract="0.00949483"
                           z3="3.78477"
                           zFract="0.13050345"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.78483"
                           xFract="0.02178545"
                           y3="1.96991"
                           yFract="0.24829377"
                           z3="4.39786"
                           zFract="0.15164354"/>
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                           x3="6.5553"
                           xFract="0.03741064"
                           y3="7.65756"
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                     <bond atomRefs2="a83 a84" order="S"/>
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                     <bond atomRefs2="a89 a94" order="S"/>
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                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.131">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.46922"
                           xFract="0.01075038"
                           y3="7.81653"
                           yFract="0.98522048"
                           z3="0.0482"
                           zFract="0.00166199"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.47112"
                           xFract="0.98069584"
                           y3="3.09866"
                           yFract="0.39056503"
                           z3="11.01299"
                           zFract="0.37974124"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.75389"
                           xFract="0.98009198"
                           y3="1.00148"
                           yFract="0.12622975"
                           z3="11.21187"
                           zFract="0.38659886"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.77179"
                           xFract="0.32342437"
                           y3="2.63675"
                           yFract="0.33234442"
                           z3="11.7560"
                           zFract="0.40536112"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13802"
                           xFract="0.32857385"
                           y3="0.58473"
                           yFract="0.07370124"
                           z3="11.7940"
                           zFract="0.40667141"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.13915"
                           xFract="0.65047241"
                           y3="2.29275"
                           yFract="0.28898556"
                           z3="12.59717"
                           zFract="0.43436568"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.58681"
                           xFract="0.66028961"
                           y3="0.29417"
                           yFract="0.03707813"
                           z3="12.63455"
                           zFract="0.43565459"/>
                     <atom elementType="Cu"
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                           xFract="0.9937724"
                           y3="7.78242"
                           yFract="0.98092115"
                           z3="13.71456"
                           zFract="0.47289464"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.91264"
                           xFract="0.31968446"
                           y3="1.6216"
                           yFract="0.20439166"
                           z3="14.11636"
                           zFract="0.48674919"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.62115"
                           xFract="0.32560435"
                           y3="3.65538"
                           yFract="0.46073581"
                           z3="14.09418"
                           zFract="0.4859844"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.33624"
                           xFract="0.65047544"
                           y3="1.30936"
                           yFract="0.16503593"
                           z3="14.96385"
                           zFract="0.51597168"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.96374"
                           xFract="0.65930071"
                           y3="3.21511"
                           yFract="0.40524277"
                           z3="14.87907"
                           zFract="0.51304836"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.65993"
                           xFract="0.95736114"
                           y3="1.11183"
                           yFract="0.14013862"
                           z3="16.0430"
                           zFract="0.55318208"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.19731"
                           xFract="0.94511864"
                           y3="3.11614"
                           yFract="0.39276827"
                           z3="15.85293"
                           zFract="0.54662823"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.03949"
                           xFract="0.29770495"
                           y3="0.77019"
                           yFract="0.09707722"
                           z3="16.34116"
                           zFract="0.56346299"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.51423"
                           xFract="0.28597691"
                           y3="2.69268"
                           yFract="0.33939401"
                           z3="16.37055"
                           zFract="0.5644764"/>
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                           xFract="0.97175561"
                           y3="1.94924"
                           yFract="0.24568845"
                           z3="13.40108"
                           zFract="0.46208547"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.6666669"
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                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.56677"
                           xFract="0.00600707"
                           y3="1.85932"
                           yFract="0.23435465"
                           z3="0.01173"
                           zFract="0.00040446"/>
                     <atom elementType="Cu"
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                           x3="5.66587"
                           xFract="0.35630551"
                           y3="3.40568"
                           yFract="0.42926282"
                           z3="0.7152"
                           zFract="0.02466096"/>
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                           id="a28"
                           x3="3.96355"
                           xFract="0.33403038"
                           y3="1.54168"
                           yFract="0.19431829"
                           z3="0.97502"
                           zFract="0.03361987"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.1332"
                           xFract="0.68885182"
                           y3="3.12959"
                           yFract="0.39446355"
                           z3="1.37162"
                           zFract="0.04729512"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.46972"
                           xFract="0.67981013"
                           y3="1.18192"
                           yFract="0.14897298"
                           z3="1.45267"
                           zFract="0.05008982"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.37777"
                           xFract="0.01484099"
                           y3="2.76498"
                           yFract="0.34850694"
                           z3="2.19533"
                           zFract="0.07569764"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.82855"
                           xFract="0.01472914"
                           y3="0.86869"
                           yFract="0.10949247"
                           z3="2.18321"
                           zFract="0.07527973"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.91485"
                           xFract="0.36216017"
                           y3="2.42781"
                           yFract="0.30600895"
                           z3="3.04905"
                           zFract="0.10513494"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.34648"
                           xFract="0.35518715"
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                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
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                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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               </molecule>
               <molecule id="calculation.position.132">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.46858"
                           xFract="0.01101115"
                           y3="7.81316"
                           yFract="0.98479572"
                           z3="0.05304"
                           zFract="0.00182888"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.48275"
                           xFract="0.98198791"
                           y3="3.10009"
                           yFract="0.39074528"
                           z3="11.01889"
                           zFract="0.37994468"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.7611"
                           xFract="0.98053266"
                           y3="1.00594"
                           yFract="0.1267919"
                           z3="11.20776"
                           zFract="0.38645714"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.77867"
                           xFract="0.32452007"
                           y3="2.63431"
                           yFract="0.33203687"
                           z3="11.75831"
                           zFract="0.40544077"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14118"
                           xFract="0.32796281"
                           y3="0.59466"
                           yFract="0.07495285"
                           z3="11.79299"
                           zFract="0.40663658"/>
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                           x3="7.1529"
                           xFract="0.65248307"
                           y3="2.28965"
                           yFract="0.28859482"
                           z3="12.5997"
                           zFract="0.43445292"/>
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                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
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                           x3="5.58563"
                           xFract="0.65973551"
                           y3="0.29822"
                           yFract="0.0375886"
                           z3="12.63394"
                           zFract="0.43563356"/>
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                           x3="14.40766"
                           xFract="0.99410756"
                           y3="7.78691"
                           yFract="0.98148708"
                           z3="13.71697"
                           zFract="0.47297774"/>
                     <atom elementType="Cu"
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                           x3="3.92107"
                           xFract="0.32065496"
                           y3="1.6223"
                           yFract="0.20447989"
                           z3="14.12252"
                           zFract="0.4869616"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.62462"
                           xFract="0.32597944"
                           y3="3.65591"
                           yFract="0.46080261"
                           z3="14.09222"
                           zFract="0.48591682"/>
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                           id="a16"
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                           xFract="0.65019003"
                           y3="1.31355"
                           yFract="0.16556405"
                           z3="14.96435"
                           zFract="0.51598892"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.97517"
                           xFract="0.66007803"
                           y3="3.2214"
                           yFract="0.40603558"
                           z3="14.88394"
                           zFract="0.51321628"/>
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                           id="a18"
                           x3="8.65803"
                           xFract="0.95663846"
                           y3="1.11667"
                           yFract="0.14074866"
                           z3="16.04437"
                           zFract="0.55322931"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.20359"
                           xFract="0.94612511"
                           y3="3.11385"
                           yFract="0.39247963"
                           z3="15.85594"
                           zFract="0.54673202"/>
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                           x3="3.03595"
                           xFract="0.29734239"
                           y3="0.76945"
                           yFract="0.09698394"
                           z3="16.35163"
                           zFract="0.56382401"/>
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                           x3="4.51407"
                           xFract="0.28452429"
                           y3="2.70689"
                           yFract="0.34118509"
                           z3="16.37233"
                           zFract="0.56453777"/>
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                           id="a22"
                           x3="9.45994"
                           xFract="0.97222498"
                           y3="1.94423"
                           yFract="0.24505698"
                           z3="13.40124"
                           zFract="0.46209099"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a26"
                           x3="1.57171"
                           xFract="0.0066"
                           y3="1.85949"
                           yFract="0.23437608"
                           z3="0.01677"
                           zFract="0.00057825"/>
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                           x3="5.66166"
                           xFract="0.35517352"
                           y3="3.41175"
                           yFract="0.4300279"
                           z3="0.71809"
                           zFract="0.02476061"/>
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                           id="a28"
                           x3="3.97114"
                           xFract="0.33411869"
                           y3="1.5501"
                           yFract="0.19537957"
                           z3="0.96927"
                           zFract="0.0334216"/>
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                           id="a29"
                           x3="8.12752"
                           xFract="0.68800818"
                           y3="3.1310"
                           yFract="0.39464127"
                           z3="1.37258"
                           zFract="0.04732822"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.46576"
                           xFract="0.67958829"
                           y3="1.17927"
                           yFract="0.14863897"
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                     <bond atomRefs2="a95 a96" order="S"/>
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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               <molecule id="calculation.position.133">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.4677"
                           xFract="0.01123523"
                           y3="7.80986"
                           yFract="0.98437978"
                           z3="0.0572"
                           zFract="0.00197233"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="10.49403"
                           xFract="0.98341927"
                           y3="3.09971"
                           yFract="0.39069738"
                           z3="11.02488"
                           zFract="0.38015122"/>
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                           x3="8.76956"
                           xFract="0.98110756"
                           y3="1.0106"
                           yFract="0.12737926"
                           z3="11.20329"
                           zFract="0.38630301"/>
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                           xFract="0.32566396"
                           y3="2.63149"
                           yFract="0.33168143"
                           z3="11.76132"
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                     <atom elementType="Cu"
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                           xFract="0.3272643"
                           y3="0.60558"
                           yFract="0.07632924"
                           z3="11.79239"
                           zFract="0.40661589"/>
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                           y3="2.28618"
                           yFract="0.28815745"
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                           xFract="-0.00000002"
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                           yFract="0.25000039"
                           z3="8.87024"
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                           y3="0.30269"
                           yFract="0.03815202"
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                           yFract="0.98216268"
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                           y3="3.65562"
                           yFract="0.46076606"
                           z3="14.09029"
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                           yFract="0.16612494"
                           z3="14.96469"
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                           yFract="0.40680066"
                           z3="14.88862"
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                           yFract="0.1413877"
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                           xFract="0.94732031"
                           y3="3.11106"
                           yFract="0.39212797"
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                           y3="0.76843"
                           yFract="0.09685538"
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                           yFract="0.34305557"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           yFract="0.29166649"
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                           y3="0.33057"
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                           z3="8.13106"
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                     <bond atomRefs2="a95 a96" order="S"/>
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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               <molecule id="calculation.position.134">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
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                           x3="6.46659"
                           xFract="0.01141679"
                           y3="7.8067"
                           yFract="0.98398148"
                           z3="0.06061"
                           zFract="0.00208991"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           y3="1.65287"
                           yFract="0.20833303"
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                     <atom elementType="Cu"
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                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
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                     <atom elementType="Cu"
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                           x3="10.50486"
                           xFract="0.98498059"
                           y3="3.09749"
                           yFract="0.39041756"
                           z3="11.03094"
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                           xFract="0.98181844"
                           y3="1.01543"
                           yFract="0.12798805"
                           z3="11.19843"
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                           xFract="0.32685279"
                           y3="2.62831"
                           yFract="0.33128061"
                           z3="11.76505"
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                           xFract="0.32648705"
                           y3="0.61744"
                           yFract="0.07782412"
                           z3="11.79223"
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                           yFract="0.28767219"
                           z3="12.60601"
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                           yFract="0.25000039"
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                           yFract="0.03876081"
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                           yFract="0.46061607"
                           z3="14.0884"
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                           yFract="0.40753297"
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                           y3="1.12694"
                           yFract="0.14204313"
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                           y3="3.10778"
                           yFract="0.39171455"
                           z3="15.86054"
                           zFract="0.54689063"/>
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                           z3="16.37482"
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
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                           y3="7.80371"
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                           z3="0.06324"
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                           z3="9.60943"
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                           yFract="0.1286107"
                           z3="11.19317"
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                           yFract="0.33083946"
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                           xFract="0.0000"
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                     <atomArray count="96" elementType="Cu"/>
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                           yFract="0.39071377"
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                           yFract="0.0000"
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                           z3="8.13106"
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                           yFract="0.23425003"
                           z3="0.03735"
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                           yFract="0.43289412"
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                           xFract="0.01266864"
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                           yFract="0.35194792"
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                           xFract="0.02619616"
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                           yFract="0.95833295"
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                           yFract="0.70833382"
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                     <atomArray count="96" elementType="Cu"/>
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                           x3="6.3397"
                           xFract="0.64797551"
                           y3="1.33839"
                           yFract="0.16869496"
                           z3="14.96457"
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                           yFract="0.4094753"
                           z3="14.90475"
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                           yFract="0.1440031"
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                           xFract="0.95387277"
                           y3="3.09519"
                           yFract="0.39012766"
                           z3="15.86414"
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                           xFract="0.29551477"
                           y3="0.76199"
                           yFract="0.09604366"
                           z3="16.40257"
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                           xFract="0.27735319"
                           y3="2.78625"
                           yFract="0.35118788"
                           z3="16.37622"
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                           xFract="0.97725131"
                           y3="1.91197"
                           yFract="0.24099082"
                           z3="13.40598"
                           zFract="0.46225443"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
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                           xFract="0.6666669"
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                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           xFract="0.01069551"
                           y3="1.85798"
                           yFract="0.23418575"
                           z3="0.04261"
                           zFract="0.00146924"/>
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                           xFract="0.34970201"
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                           yFract="0.43353442"
                           z3="0.73298"
                           zFract="0.02527404"/>
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                           xFract="0.33626439"
                           y3="1.58195"
                           yFract="0.19939405"
                           z3="0.92522"
                           zFract="0.03190271"/>
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                           xFract="0.68217053"
                           y3="3.14626"
                           yFract="0.39656469"
                           z3="1.38035"
                           zFract="0.04759614"/>
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                           xFract="0.6783348"
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                           yFract="0.14741635"
                           z3="1.46284"
                           zFract="0.0504405"/>
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                           y3="2.80124"
                           yFract="0.35307726"
                           z3="2.23982"
                           zFract="0.07723171"/>
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                           z3="2.16123"
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                           xFract="0.35148071"
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                           z3="3.17144"
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                           yFract="0.24664638"
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                           zFract="0.25488063"/>
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                           z3="7.39187"
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                           xFract="0.61828238"
                           y3="0.45074"
                           yFract="0.05681271"
                           z3="17.10772"
                           zFract="0.58989491"/>
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                           xFract="0.59994158"
                           y3="2.59837"
                           yFract="0.32750688"
                           z3="17.05272"
                           zFract="0.58799844"/>
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                           xFract="0.02541198"
                           y3="3.75492"
                           yFract="0.47328215"
                           z3="0.05614"
                           zFract="0.00193578"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
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                           zFract="0.33134479"/>
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
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                           xFract="0.66666613"
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                           yFract="0.91666685"
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                           xFract="-0.00000028"
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                           xFract="0.98718012"
                           y3="3.84974"
                           yFract="0.48523356"
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                           y3="5.42093"
                           yFract="0.68327139"
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                           xFract="0.32405656"
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                           yFract="0.95278075"
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                           xFract="0.62913811"
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                           yFract="0.66293053"
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                           xFract="0.00000097"
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                           yFract="0.94180364"
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                           xFract="0.99553578"
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                           yFract="0.98695106"
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                           xFract="0.32488957"
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                           yFract="0.20633399"
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                           xFract="0.32678979"
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                           xFract="0.64741041"
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                           yFract="0.16941215"
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                           zFract="0.51598547"/>
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                           xFract="0.66429069"
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                           z3="14.90796"
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                           xFract="0.95263423"
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                           yFract="0.14461315"
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                           xFract="0.95589954"
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                           yFract="0.38948989"
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                           yFract="0.09577519"
                           z3="16.41245"
                           zFract="0.56592116"/>
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                           xFract="0.27602061"
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                           xFract="0.97883687"
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                           yFract="0.24002155"
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                     <atom elementType="Cu"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
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                           xFract="0.6666669"
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                           xFract="0.01171278"
                           y3="1.85742"
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                           xFract="0.34872188"
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                           yFract="0.43413439"
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                           xFract="0.33697841"
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                           yFract="0.19993099"
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                           xFract="0.35120204"
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                           xFract="0.02623876"
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                           xFract="0.34379091"
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                           xFract="0.32170692"
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                           yFract="0.28448455"
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                           xFract="0.65525723"
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                           xFract="0.99568862"
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                           z3="13.71842"
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                           xFract="0.32671393"
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                           yFract="0.45796412"
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                           xFract="0.64681874"
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                     <atom elementType="Cu"
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                           xFract="0.66489587"
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                           yFract="0.41052902"
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                           xFract="0.95213579"
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                           xFract="0.95805162"
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                           xFract="0.29484012"
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                           xFract="0.2747599"
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                           yFract="0.35548847"
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                           xFract="0.98061884"
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                           z3="13.41021"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.66666692"
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                           xFract="0.99644246"
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                           yFract="0.13168112"
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                     <atom elementType="Cu"
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                           yFract="0.32824549"
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                           yFract="0.08877349"
                           z3="11.80227"
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                           xFract="0.66879855"
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                           yFract="0.2836993"
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                           yFract="0.25000039"
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                           xFract="0.65464351"
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                           yFract="0.04295174"
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                     <atom elementType="Cu"
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                           xFract="0.99582245"
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                           yFract="0.98935596"
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                           yFract="0.20744317"
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                           xFract="0.32658499"
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                           yFract="0.45704778"
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                           xFract="0.6462107"
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                           yFract="0.17091332"
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                     <atom elementType="Cu"
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                           xFract="0.66546055"
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                           yFract="0.41098403"
                           z3="14.91318"
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                           xFract="0.95171629"
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                           yFract="0.14568956"
                           z3="16.03771"
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                           xFract="0.96030253"
                           y3="3.07881"
                           yFract="0.38806308"
                           z3="15.86405"
                           zFract="0.54701166"/>
                     <atom elementType="Cu"
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                           xFract="0.29453345"
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                           yFract="0.09517396"
                           z3="16.43173"
                           zFract="0.56658596"/>
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                           xFract="0.27358968"
                           y3="2.83745"
                           yFract="0.35764129"
                           z3="16.37543"
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                           xFract="0.98258838"
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                           yFract="0.23799352"
                           z3="13.41288"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.6666669"
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                           yFract="0.29166649"
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                           xFract="0.66666692"
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                           zFract="0.2803688"/>
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                           xFract="0.0139"
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                           xFract="0.33861123"
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                           xFract="0.67767476"
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                           xFract="0.67743691"
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                           yFract="0.14723737"
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                           xFract="0.00979377"
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                           xFract="0.68902544"
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                           xFract="0.02805881"
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                           xFract="-0.00000028"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.45322"
                           xFract="0.01133361"
                           y3="7.79115"
                           yFract="0.98202151"
                           z3="0.06304"
                           zFract="0.0021737"/>
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                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.56236"
                           xFract="0.99854514"
                           y3="3.03339"
                           yFract="0.38233819"
                           z3="11.07331"
                           zFract="0.38182114"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.87689"
                           xFract="0.99048435"
                           y3="1.04906"
                           yFract="0.13222688"
                           z3="11.15238"
                           zFract="0.38454757"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.8447"
                           xFract="0.33613116"
                           y3="2.60003"
                           yFract="0.32771611"
                           z3="11.81136"
                           zFract="0.40727"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17621"
                           xFract="0.3196271"
                           y3="0.72023"
                           yFract="0.0907801"
                           z3="11.80601"
                           zFract="0.40708553"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.26354"
                           xFract="0.67072362"
                           y3="2.24426"
                           yFract="0.28287372"
                           z3="12.63988"
                           zFract="0.43583837"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.57899"
                           xFract="0.65407039"
                           y3="0.34627"
                           yFract="0.04364498"
                           z3="12.63529"
                           zFract="0.43568011"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.48158"
                           xFract="0.99593601"
                           y3="7.85931"
                           yFract="0.99061261"
                           z3="13.71341"
                           zFract="0.47285499"/>
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                           id="a14"
                           x3="3.98574"
                           xFract="0.32576467"
                           y3="1.65083"
                           yFract="0.2080759"
                           z3="14.16487"
                           zFract="0.48842188"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.5971"
                           xFract="0.32640748"
                           y3="3.61796"
                           yFract="0.45601927"
                           z3="14.07588"
                           zFract="0.48535339"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.33981"
                           xFract="0.6455973"
                           y3="1.36211"
                           yFract="0.17168471"
                           z3="14.96279"
                           zFract="0.51593513"/>
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                           id="a17"
                           x3="8.05765"
                           xFract="0.66597654"
                           y3="3.26392"
                           yFract="0.41139493"
                           z3="14.91514"
                           zFract="0.5142921"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.6504"
                           xFract="0.95138853"
                           y3="1.15939"
                           yFract="0.14613323"
                           z3="16.03473"
                           zFract="0.55289692"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.30355"
                           xFract="0.96262724"
                           y3="3.07262"
                           yFract="0.38728287"
                           z3="15.86321"
                           zFract="0.5469827"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.99707"
                           xFract="0.29425604"
                           y3="0.75244"
                           yFract="0.09483995"
                           z3="16.44105"
                           zFract="0.56690732"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.53735"
                           xFract="0.27253224"
                           y3="2.85433"
                           yFract="0.3597689"
                           z3="16.37487"
                           zFract="0.56462535"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.5088"
                           xFract="0.98473562"
                           y3="1.8800"
                           yFract="0.23696122"
                           z3="13.41593"
                           zFract="0.46259752"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.63709"
                           xFract="0.01505234"
                           y3="1.85574"
                           yFract="0.23390342"
                           z3="0.06426"
                           zFract="0.00221576"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.62565"
                           xFract="0.34622112"
                           y3="3.45643"
                           yFract="0.43565951"
                           z3="0.74391"
                           zFract="0.02565092"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.0511"
                           xFract="0.33950533"
                           y3="1.59461"
                           yFract="0.20098975"
                           z3="0.87645"
                           zFract="0.03022106"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.06033"
                           xFract="0.67609754"
                           y3="3.16683"
                           yFract="0.3991574"
                           z3="1.38974"
                           zFract="0.04791992"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.43707"
                           xFract="0.67712007"
                           y3="1.16861"
                           yFract="0.14729535"
                           z3="1.47795"
                           zFract="0.05096151"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.39736"
                           xFract="0.00896262"
                           y3="2.84727"
                           yFract="0.35887903"
                           z3="2.26582"
                           zFract="0.07812822"/>
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                           id="a32"
                           x3="0.8872"
                           xFract="0.01739534"
                           y3="0.91408"
                           yFract="0.11521357"
                           z3="2.16676"
                           zFract="0.07471251"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.8270"
                           xFract="0.34540108"
                           y3="2.48642"
                           yFract="0.31339634"
                           z3="3.11202"
                           zFract="0.10730622"/>
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                           id="a34"
                           x3="3.29489"
                           xFract="0.35057552"
                           y3="0.55866"
                           yFract="0.0704153"
                           z3="3.1686"
                           zFract="0.10925717"/>
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                           id="a35"
                           x3="7.3964"
                           xFract="0.70997041"
                           y3="2.01776"
                           yFract="0.25432494"
                           z3="3.90788"
                           zFract="0.13474844"/>
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                           id="a36"
                           x3="5.66425"
                           xFract="0.6882555"
                           y3="0.11167"
                           yFract="0.01407524"
                           z3="3.85668"
                           zFract="0.132983"/>
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                           id="a37"
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                           xFract="0.02895435"
                           y3="1.92206"
                           yFract="0.2422626"
                           z3="4.48385"
                           zFract="0.15460858"/>
                     <atom elementType="Cu"
                           id="a38"
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                           xFract="0.0458691"
                           y3="7.65735"
                           yFract="0.96515693"
                           z3="4.44463"
                           zFract="0.15325623"/>
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                           id="a39"
                           x3="4.13213"
                           xFract="0.34634303"
                           y3="1.62604"
                           yFract="0.20495129"
                           z3="5.25954"
                           zFract="0.18135531"/>
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                           id="a40"
                           x3="5.87116"
                           xFract="0.37210909"
                           y3="3.50038"
                           yFract="0.44119911"
                           z3="5.21195"
                           zFract="0.17971435"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.53255"
                           xFract="0.68540652"
                           y3="1.20337"
                           yFract="0.15167661"
                           z3="6.04686"
                           zFract="0.20850306"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.1232"
                           xFract="0.6883348"
                           y3="3.12247"
                           yFract="0.39356612"
                           z3="5.99412"
                           zFract="0.20668452"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.38496"
                           xFract="0.6187937"
                           y3="0.45848"
                           yFract="0.05778829"
                           z3="17.0960"
                           zFract="0.58949079"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.97644"
                           xFract="0.59936358"
                           y3="2.60033"
                           yFract="0.32775392"
                           z3="17.06133"
                           zFract="0.58829533"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.26346"
                           xFract="0.02173548"
                           y3="3.78135"
                           yFract="0.47661347"
                           z3="0.08498"
                           zFract="0.00293021"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.78658"
                           xFract="0.99543408"
                           y3="7.01309"
                           yFract="0.88395233"
                           z3="11.12135"
                           zFract="0.38347762"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.07462"
                           xFract="0.99439405"
                           y3="4.92669"
                           yFract="0.62097579"
                           z3="10.9970"
                           zFract="0.37918988"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.09915"
                           xFract="0.32935819"
                           y3="6.65307"
                           yFract="0.83857426"
                           z3="12.01883"
                           zFract="0.41442382"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.43561"
                           xFract="0.33662614"
                           y3="4.54358"
                           yFract="0.57268738"
                           z3="11.83209"
                           zFract="0.4079848"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.49294"
                           xFract="0.66837933"
                           y3="6.2227"
                           yFract="0.78432904"
                           z3="12.66525"
                           zFract="0.43671316"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.72371"
                           xFract="0.65260725"
                           y3="4.21226"
                           yFract="0.53092675"
                           z3="12.63256"
                           zFract="0.43558597"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.14913"
                           xFract="0.9861005"
                           y3="3.87545"
                           yFract="0.48847413"
                           z3="13.23486"
                           zFract="0.45635401"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.0332"
                           xFract="0.3204518"
                           y3="5.43588"
                           yFract="0.68515573"
                           z3="14.31657"
                           zFract="0.49365268"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.84089"
                           xFract="0.32776322"
                           y3="7.57733"
                           yFract="0.95507095"
                           z3="14.08679"
                           zFract="0.48572958"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.44703"
                           xFract="0.63577922"
                           y3="5.26503"
                           yFract="0.66362125"
                           z3="14.79798"
                           zFract="0.51025228"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.20117"
                           xFract="0.64550511"
                           y3="7.31695"
                           yFract="0.92225182"
                           z3="14.97336"
                           zFract="0.51629959"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="11.81123"
                           xFract="0.95816263"
                           y3="4.96342"
                           yFract="0.62560536"
                           z3="15.34107"
                           zFract="0.52897868"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="13.54543"
                           xFract="0.96628712"
                           y3="7.0068"
                           yFract="0.88315952"
                           z3="15.91595"
                           zFract="0.54880124"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.11016"
                           xFract="0.27066489"
                           y3="4.79914"
                           yFract="0.60489898"
                           z3="16.52662"
                           zFract="0.56985788"/>
                     <atom elementType="Cu"
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                           x3="7.89525"
                           xFract="0.29651986"
                           y3="6.72901"
                           yFract="0.84814598"
                           z3="16.21594"
                           zFract="0.55914526"/>
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                           id="a70"
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                           xFract="0.00589131"
                           y3="5.90024"
                           yFract="0.74368515"
                           z3="13.19089"
                           zFract="0.45483787"/>
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                           id="a71"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           id="a72"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a73"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
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                           zFract="0.2803688"/>
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                           id="a74"
                           x3="4.76872"
                           xFract="0.00147978"
                           y3="5.82579"
                           yFract="0.73430124"
                           z3="0.01008"
                           zFract="0.00034757"/>
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                           id="a75"
                           x3="8.76872"
                           xFract="0.32971741"
                           y3="7.46956"
                           yFract="0.94148727"
                           z3="0.7275"
                           zFract="0.02508508"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="7.03383"
                           xFract="0.32398319"
                           y3="5.40163"
                           yFract="0.68083875"
                           z3="0.70098"
                           zFract="0.02417064"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="11.35257"
                           xFract="0.67135671"
                           y3="7.2460"
                           yFract="0.91330906"
                           z3="1.49746"
                           zFract="0.05163423"/>
                     <atom elementType="Cu"
                           id="a78"
                           x3="9.81189"
                           xFract="0.67378381"
                           y3="5.33499"
                           yFract="0.67243923"
                           z3="1.22577"
                           zFract="0.04226603"/>
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                           id="a79"
                           x3="5.78811"
                           xFract="0.02486561"
                           y3="6.84236"
                           yFract="0.86243298"
                           z3="2.11403"
                           zFract="0.07289432"/>
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                           id="a80"
                           x3="4.16811"
                           xFract="0.04158431"
                           y3="4.69247"
                           yFract="0.59145395"
                           z3="2.14689"
                           zFract="0.07402737"/>
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                           id="a81"
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                           xFract="0.37848515"
                           y3="6.27493"
                           yFract="0.79091228"
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                           id="a82"
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                           xFract="0.38072334"
                           y3="4.2600"
                           yFract="0.53694405"
                           z3="3.03638"
                           zFract="0.10469806"/>
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                           id="a83"
                           x3="10.68443"
                           xFract="0.71345604"
                           y3="6.01019"
                           yFract="0.7575436"
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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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s20;s7s10s17;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26s28;s26s31;s27s28s30s31;s28s31s32s33;;s33s34s35;s31s32s34;;s33s34s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s6s50s51s52;s52;s6s52s53;;s2s4s8s10s15s51;s52s53s55s56;s2s51;s4s6s10s17s22s56s57s58;s6s22s55s58s60;s15s17s60;s56s58;s17s19s58s60s62s63;s58s63;s19s61s64s65;s13s65;s21s48s62;s62s63s64s68;s15s57s62;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74;;s75s77;s1s38s74s76;s27s31s33s49s74;s38s78s79;s27s29s33s35s40s76s80s81;s77s78s81;s29s35s42s81s82s83;s38s40s82;s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s87;s42s72s73s83s84s87s88;s72s83s88s89;s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.142">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.45071"
                           xFract="0.01113153"
                           y3="7.79008"
                           yFract="0.98188664"
                           z3="0.06097"
                           zFract="0.00210232"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.47009"
                           xFract="0.00063728"
                           y3="3.01891"
                           yFract="0.38051309"
                           z3="11.07926"
                           zFract="0.38202631"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.89367"
                           xFract="0.9921553"
                           y3="1.05304"
                           yFract="0.13272854"
                           z3="11.14418"
                           zFract="0.38426483"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.85239"
                           xFract="0.33748418"
                           y3="2.59603"
                           yFract="0.32721194"
                           z3="11.82039"
                           zFract="0.40758137"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.18101"
                           xFract="0.3186267"
                           y3="0.73603"
                           yFract="0.09277158"
                           z3="11.81038"
                           zFract="0.40723621"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.27304"
                           xFract="0.67258453"
                           y3="2.23744"
                           yFract="0.28201411"
                           z3="12.64578"
                           zFract="0.43604181"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.57907"
                           xFract="0.65355291"
                           y3="0.3515"
                           yFract="0.04430419"
                           z3="12.63655"
                           zFract="0.43572355"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.49061"
                           xFract="0.99603376"
                           y3="7.8694"
                           yFract="0.99188439"
                           z3="13.70998"
                           zFract="0.47273672"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.99074"
                           xFract="0.3258437"
                           y3="1.65617"
                           yFract="0.20874897"
                           z3="14.16845"
                           zFract="0.48854532"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.58803"
                           xFract="0.32618782"
                           y3="3.60903"
                           yFract="0.4548937"
                           z3="14.07418"
                           zFract="0.48529478"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.33992"
                           xFract="0.64499075"
                           y3="1.36826"
                           yFract="0.17245987"
                           z3="14.96218"
                           zFract="0.51591409"/>
                     <atom elementType="Cu"
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                           x3="8.06379"
                           xFract="0.66643836"
                           y3="3.26686"
                           yFract="0.4117655"
                           z3="14.91665"
                           zFract="0.51434416"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.65093"
                           xFract="0.95116156"
                           y3="1.16229"
                           yFract="0.14649876"
                           z3="16.03131"
                           zFract="0.55277899"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.31744"
                           xFract="0.96499904"
                           y3="3.06611"
                           yFract="0.38646233"
                           z3="15.86198"
                           zFract="0.54694029"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.99281"
                           xFract="0.29401228"
                           y3="0.74964"
                           yFract="0.09448703"
                           z3="16.45008"
                           zFract="0.56721869"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.54333"
                           xFract="0.27161001"
                           y3="2.8708"
                           yFract="0.36184483"
                           z3="16.37425"
                           zFract="0.56460398"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.52085"
                           xFract="0.98703951"
                           y3="1.87191"
                           yFract="0.23594153"
                           z3="13.41933"
                           zFract="0.46271476"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.64623"
                           xFract="0.01623152"
                           y3="1.85524"
                           yFract="0.23384039"
                           z3="0.06984"
                           zFract="0.00240817"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.6230"
                           xFract="0.34556513"
                           y3="3.45969"
                           yFract="0.43607041"
                           z3="0.74624"
                           zFract="0.02573126"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.0597"
                           xFract="0.34043027"
                           y3="1.59597"
                           yFract="0.20116117"
                           z3="0.86326"
                           zFract="0.02976625"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.05232"
                           xFract="0.67451644"
                           y3="3.1727"
                           yFract="0.39989727"
                           z3="1.39243"
                           zFract="0.04801267"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.43528"
                           xFract="0.67680322"
                           y3="1.16956"
                           yFract="0.14741509"
                           z3="1.48283"
                           zFract="0.05112977"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.40144"
                           xFract="0.00810219"
                           y3="2.8608"
                           yFract="0.3605844"
                           z3="2.27167"
                           zFract="0.07832993"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.89081"
                           xFract="0.01748723"
                           y3="0.91759"
                           yFract="0.11565598"
                           z3="2.17072"
                           zFract="0.07484906"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.82121"
                           xFract="0.34413447"
                           y3="2.49189"
                           yFract="0.3140858"
                           z3="3.11759"
                           zFract="0.10749828"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.28762"
                           xFract="0.35051362"
                           y3="0.55037"
                           yFract="0.0693704"
                           z3="3.16476"
                           zFract="0.10912476"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.39311"
                           xFract="0.70926362"
                           y3="2.02074"
                           yFract="0.25470054"
                           z3="3.90452"
                           zFract="0.13463258"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.66457"
                           xFract="0.6875317"
                           y3="0.11924"
                           yFract="0.01502939"
                           z3="3.85942"
                           zFract="0.13307748"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.80221"
                           xFract="0.02980644"
                           y3="1.91165"
                           yFract="0.24095049"
                           z3="4.49635"
                           zFract="0.1550396"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.63247"
                           xFract="0.0463288"
                           y3="7.66363"
                           yFract="0.96594848"
                           z3="4.44486"
                           zFract="0.15326416"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.13891"
                           xFract="0.34735176"
                           y3="1.62434"
                           yFract="0.20473702"
                           z3="5.24451"
                           zFract="0.18083706"/>
                     <atom elementType="Cu"
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                           xFract="0.37151631"
                           y3="3.51008"
                           yFract="0.44242173"
                           z3="5.21406"
                           zFract="0.17978711"/>
                     <atom elementType="Cu"
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                           xFract="0.68634587"
                           y3="1.1985"
                           yFract="0.15106278"
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                           zFract="0.20852788"/>
                     <atom elementType="Cu"
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                           xFract="0.68840217"
                           y3="3.12577"
                           yFract="0.39398207"
                           z3="6.0014"
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                     <atom elementType="Cu"
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                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
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                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
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                           zFract="0.25488063"/>
                     <atom elementType="Cu"
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                           xFract="0.6188234"
                           y3="0.46148"
                           yFract="0.05816642"
                           z3="17.09241"
                           zFract="0.589367"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.97318"
                           xFract="0.59915559"
                           y3="2.5984"
                           yFract="0.32751066"
                           z3="17.06379"
                           zFract="0.58838015"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.2607"
                           xFract="0.02068778"
                           y3="3.78836"
                           yFract="0.47749703"
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                     <atom elementType="Cu"
                           id="a50"
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
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                     <atom elementType="Cu"
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.78018"
                           xFract="0.99506721"
                           y3="7.00889"
                           yFract="0.88342295"
                           z3="11.10976"
                           zFract="0.38307798"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.0799"
                           xFract="0.99433826"
                           y3="4.93371"
                           yFract="0.62186062"
                           z3="11.00365"
                           zFract="0.37941918"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.10397"
                           xFract="0.32966204"
                           y3="6.65596"
                           yFract="0.83893852"
                           z3="12.01406"
                           zFract="0.41425934"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.44013"
                           xFract="0.33704721"
                           y3="4.54494"
                           yFract="0.5728588"
                           z3="11.83281"
                           zFract="0.40800962"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.49627"
                           xFract="0.66999857"
                           y3="6.21072"
                           yFract="0.78281905"
                           z3="12.66648"
                           zFract="0.43675558"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.72302"
                           xFract="0.65231028"
                           y3="4.21436"
                           yFract="0.53119144"
                           z3="12.63994"
                           zFract="0.43584044"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.15356"
                           xFract="0.9859599"
                           y3="3.88227"
                           yFract="0.48933375"
                           z3="13.24889"
                           zFract="0.45683778"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.01826"
                           xFract="0.31786966"
                           y3="5.44319"
                           yFract="0.68607711"
                           z3="14.31694"
                           zFract="0.49366544"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.85314"
                           xFract="0.32863273"
                           y3="7.58371"
                           yFract="0.95587511"
                           z3="14.09678"
                           zFract="0.48607405"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.46441"
                           xFract="0.63773098"
                           y3="5.26696"
                           yFract="0.66386451"
                           z3="14.80588"
                           zFract="0.51052468"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.2064"
                           xFract="0.64594731"
                           y3="7.31897"
                           yFract="0.92250643"
                           z3="14.97824"
                           zFract="0.51646786"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="11.81429"
                           xFract="0.95950148"
                           y3="4.95389"
                           yFract="0.62440417"
                           z3="15.34952"
                           zFract="0.52927004"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="13.53649"
                           xFract="0.96600991"
                           y3="6.9986"
                           yFract="0.88212597"
                           z3="15.90403"
                           zFract="0.54839022"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.12642"
                           xFract="0.2723654"
                           y3="4.80219"
                           yFract="0.60528341"
                           z3="16.52674"
                           zFract="0.56986202"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.89314"
                           xFract="0.29775768"
                           y3="6.71415"
                           yFract="0.84627298"
                           z3="16.21804"
                           zFract="0.55921767"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="4.86034"
                           xFract="0.00566453"
                           y3="5.8965"
                           yFract="0.74321375"
                           z3="13.18447"
                           zFract="0.4546165"/>
                     <atom elementType="Cu"
                           id="a71"
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                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s5s6;s3s6s8;s4s5s7s8;s3s6;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s20;s7s10s17;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26s28;s26s31;s27s28s30s31;s28s31s32s33;;s33s34s35;s31s32s34;;s33s34s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;;s2s4s8s10s15s51;s52s53s55s56;s2s51;s4s10s17s22s56s57s58;s22s55s58s60;s15s17s60;s56s58;s17s19s58s60s61s62s63;s58s63;s19s61s64s65;s13s65;s21s48s62;s62s63s64s68;s15s57s62;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74;;s75s77;s1s38s74s76;s27s31s33s49s74s79;s38s78s79;s27s29s33s35s40s76s80s81;s77s78s81;s29s35s42s81s82s83;s38s40s82;s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s87;s42s72s73s83s84s87s88;s72s83s88s89;s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.143">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.44812"
                           xFract="0.01089133"
                           y3="7.78929"
                           yFract="0.98178707"
                           z3="0.05865"
                           zFract="0.00202232"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.47438"
                           xFract="0.00268565"
                           y3="3.00385"
                           yFract="0.37861488"
                           z3="11.08515"
                           zFract="0.3822294"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.9106"
                           xFract="0.99388814"
                           y3="1.05659"
                           yFract="0.13317599"
                           z3="11.13573"
                           zFract="0.38397346"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.86005"
                           xFract="0.33880326"
                           y3="2.59233"
                           yFract="0.32674558"
                           z3="11.82977"
                           zFract="0.4079048"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.18598"
                           xFract="0.3176846"
                           y3="0.75146"
                           yFract="0.09471643"
                           z3="11.81535"
                           zFract="0.40740758"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.28178"
                           xFract="0.67437074"
                           y3="2.23043"
                           yFract="0.28113054"
                           z3="12.65178"
                           zFract="0.4362487"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.57938"
                           xFract="0.65310517"
                           y3="0.35632"
                           yFract="0.04491171"
                           z3="12.63809"
                           zFract="0.43577665"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.4995"
                           xFract="0.99611725"
                           y3="7.87946"
                           yFract="0.99315238"
                           z3="13.70597"
                           zFract="0.47259845"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.99506"
                           xFract="0.32581253"
                           y3="1.66177"
                           yFract="0.20945481"
                           z3="14.17185"
                           zFract="0.48866256"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.57817"
                           xFract="0.3259311"
                           y3="3.5995"
                           yFract="0.45369251"
                           z3="14.0725"
                           zFract="0.48523685"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.34013"
                           xFract="0.6444016"
                           y3="1.37436"
                           yFract="0.17322874"
                           z3="14.96154"
                           zFract="0.51589202"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.06918"
                           xFract="0.6668368"
                           y3="3.26951"
                           yFract="0.41209952"
                           z3="14.91771"
                           zFract="0.51438071"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.65178"
                           xFract="0.95104469"
                           y3="1.16449"
                           yFract="0.14677605"
                           z3="16.02747"
                           zFract="0.55264658"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.3312"
                           xFract="0.96738302"
                           y3="3.05932"
                           yFract="0.38560649"
                           z3="15.86037"
                           zFract="0.54688477"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.98876"
                           xFract="0.29380958"
                           y3="0.74669"
                           yFract="0.0941152"
                           z3="16.45877"
                           zFract="0.56751833"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.5501"
                           xFract="0.27084584"
                           y3="2.88667"
                           yFract="0.36384514"
                           z3="16.37364"
                           zFract="0.56458294"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.53415"
                           xFract="0.98947558"
                           y3="1.86404"
                           yFract="0.23494957"
                           z3="13.42306"
                           zFract="0.46284337"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.65551"
                           xFract="0.01742193"
                           y3="1.8548"
                           yFract="0.23378493"
                           z3="0.07547"
                           zFract="0.0026023"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.62086"
                           xFract="0.34501145"
                           y3="3.46256"
                           yFract="0.43643216"
                           z3="0.74837"
                           zFract="0.0258047"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06787"
                           xFract="0.34137369"
                           y3="1.59662"
                           yFract="0.2012431"
                           z3="0.84995"
                           zFract="0.02930731"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.04458"
                           xFract="0.67295557"
                           y3="3.1787"
                           yFract="0.40065353"
                           z3="1.39522"
                           zFract="0.04810888"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.4339"
                           xFract="0.67648961"
                           y3="1.17098"
                           yFract="0.14759407"
                           z3="1.48811"
                           zFract="0.05131184"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.40576"
                           xFract="0.00721695"
                           y3="2.87487"
                           yFract="0.36235783"
                           z3="2.27724"
                           zFract="0.07852199"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.89388"
                           xFract="0.01753966"
                           y3="0.92083"
                           yFract="0.11606436"
                           z3="2.17561"
                           zFract="0.07501767"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.81624"
                           xFract="0.34300039"
                           y3="2.49705"
                           yFract="0.31473618"
                           z3="3.12241"
                           zFract="0.10766448"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.28023"
                           xFract="0.35051757"
                           y3="0.54128"
                           yFract="0.06822467"
                           z3="3.15947"
                           zFract="0.10894235"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.38985"
                           xFract="0.70856255"
                           y3="2.0237"
                           yFract="0.25507363"
                           z3="3.89999"
                           zFract="0.13447638"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.66568"
                           xFract="0.68686916"
                           y3="0.12717"
                           yFract="0.01602891"
                           z3="3.86144"
                           zFract="0.13314713"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.79985"
                           xFract="0.03059694"
                           y3="1.90092"
                           yFract="0.23959805"
                           z3="4.5090"
                           zFract="0.15547578"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.64138"
                           xFract="0.04670113"
                           y3="7.67085"
                           yFract="0.96685851"
                           z3="4.44496"
                           zFract="0.15326761"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.14589"
                           xFract="0.34842451"
                           y3="1.62225"
                           yFract="0.20447359"
                           z3="5.23001"
                           zFract="0.18033708"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.87632"
                           xFract="0.37080527"
                           y3="3.51963"
                           yFract="0.44362544"
                           z3="5.21663"
                           zFract="0.17987572"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.53916"
                           xFract="0.68720395"
                           y3="1.19364"
                           yFract="0.15045021"
                           z3="6.04761"
                           zFract="0.20852892"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.13022"
                           xFract="0.68841826"
                           y3="3.13024"
                           yFract="0.39454548"
                           z3="6.00836"
                           zFract="0.20717553"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.39035"
                           xFract="0.61880997"
                           y3="0.46492"
                           yFract="0.05860001"
                           z3="17.08862"
                           zFract="0.58923632"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.9690"
                           xFract="0.5989328"
                           y3="2.59549"
                           yFract="0.32714388"
                           z3="17.06635"
                           zFract="0.58846842"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.25764"
                           xFract="0.01959799"
                           y3="3.79542"
                           yFract="0.4783869"
                           z3="0.09871"
                           zFract="0.00340364"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.77381"
                           xFract="0.99473732"
                           y3="7.00436"
                           yFract="0.88285198"
                           z3="11.09831"
                           zFract="0.38268317"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.08588"
                           xFract="0.99432151"
                           y3="4.9412"
                           yFract="0.62280468"
                           z3="11.01109"
                           zFract="0.37967572"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.10815"
                           xFract="0.32992818"
                           y3="6.65844"
                           yFract="0.83925111"
                           z3="12.00854"
                           zFract="0.41406901"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.44466"
                           xFract="0.33741305"
                           y3="4.54686"
                           yFract="0.5731008"
                           z3="11.83344"
                           zFract="0.40803135"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.49965"
                           xFract="0.67159373"
                           y3="6.19904"
                           yFract="0.78134686"
                           z3="12.66751"
                           zFract="0.43679109"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.72294"
                           xFract="0.65203924"
                           y3="4.21695"
                           yFract="0.53151789"
                           z3="12.64726"
                           zFract="0.43609285"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.15843"
                           xFract="0.98588271"
                           y3="3.8890"
                           yFract="0.49018202"
                           z3="13.26347"
                           zFract="0.45734051"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.00377"
                           xFract="0.31521907"
                           y3="5.45173"
                           yFract="0.68715352"
                           z3="14.31641"
                           zFract="0.49364716"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.86562"
                           xFract="0.32947922"
                           y3="7.5906"
                           yFract="0.95674354"
                           z3="14.10721"
                           zFract="0.48643369"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.48241"
                           xFract="0.63973813"
                           y3="5.2691"
                           yFract="0.66413425"
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                     <bond atomRefs2="a68 a95" order="S"/>
                     <bond atomRefs2="a69 a96" order="S"/>
                     <bond atomRefs2="a69 a95" order="S"/>
                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a74 a77" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a79" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s5s6;s3s6s8;s4s5s7s8;s3s6;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s20;s7s10s17;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26s28;s26s31;s27s28s30s31;s28s31s32s33;;s33s34s35;s31s32s34;;s33s34s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s53;s2s4s8s10s15s51;s52s53s55s56;s2s51;s4s10s17s22s56s57s58;s22s55s58s60;s15s17;s56s58;s17s19s58s60s61s62s63;s58s63s64;s19s61s64s65;s13s65;s21s48s62;s62s63s64s68;s15s57s62;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;;s1;s1s27s29;s74s75;s75s77;s1s38s76;s27s31s33s49s79;s38s78s79;s27s29s33s35s40s76s80s81;s77s78s81;s29s35s42s81s82s83;s38s40s82;s31s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s87;s42s72s73s83s84s87s88;s72s83s88s89;s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.144">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.4455"
                           xFract="0.01062121"
                           y3="7.78876"
                           yFract="0.98172026"
                           z3="0.05624"
                           zFract="0.00193922"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.47788"
                           xFract="0.00465965"
                           y3="2.98856"
                           yFract="0.37668768"
                           z3="11.09098"
                           zFract="0.38243043"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.92743"
                           xFract="0.99565702"
                           y3="1.05966"
                           yFract="0.13356294"
                           z3="11.12712"
                           zFract="0.38367658"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.86763"
                           xFract="0.3400701"
                           y3="2.58905"
                           yFract="0.32633216"
                           z3="11.83936"
                           zFract="0.40823548"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19113"
                           xFract="0.31682826"
                           y3="0.76626"
                           yFract="0.09658187"
                           z3="11.82093"
                           zFract="0.40759999"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.28973"
                           xFract="0.67606947"
                           y3="2.22332"
                           yFract="0.28023438"
                           z3="12.65778"
                           zFract="0.43645559"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.57994"
                           xFract="0.65273771"
                           y3="0.36065"
                           yFract="0.04545748"
                           z3="12.6399"
                           zFract="0.43583906"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.50815"
                           xFract="0.99618824"
                           y3="7.88935"
                           yFract="0.99439895"
                           z3="13.70141"
                           zFract="0.47244122"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.99866"
                           xFract="0.32567631"
                           y3="1.66753"
                           yFract="0.21018082"
                           z3="14.17511"
                           zFract="0.48877497"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.56772"
                           xFract="0.32563983"
                           y3="3.58959"
                           yFract="0.45244342"
                           z3="14.07085"
                           zFract="0.48517995"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.34051"
                           xFract="0.64384654"
                           y3="1.38033"
                           yFract="0.17398122"
                           z3="14.96089"
                           zFract="0.51586961"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.07381"
                           xFract="0.66716457"
                           y3="3.27193"
                           yFract="0.41240454"
                           z3="14.91833"
                           zFract="0.51440209"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.65294"
                           xFract="0.95104073"
                           y3="1.16595"
                           yFract="0.14696007"
                           z3="16.02325"
                           zFract="0.55250107"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.34463"
                           xFract="0.96974944"
                           y3="3.0523"
                           yFract="0.38472167"
                           z3="15.85837"
                           zFract="0.54681581"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.98498"
                           xFract="0.29365434"
                           y3="0.7436"
                           yFract="0.09372573"
                           z3="16.46707"
                           zFract="0.56780452"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.55766"
                           xFract="0.27026292"
                           y3="2.90171"
                           yFract="0.36574083"
                           z3="16.37311"
                           zFract="0.56456467"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.54859"
                           xFract="0.99201413"
                           y3="1.85655"
                           yFract="0.23400551"
                           z3="13.42708"
                           zFract="0.46298198"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.66486"
                           xFract="0.01861494"
                           y3="1.85442"
                           yFract="0.23373704"
                           z3="0.08116"
                           zFract="0.0027985"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.61925"
                           xFract="0.34456054"
                           y3="3.46506"
                           yFract="0.43674726"
                           z3="0.75025"
                           zFract="0.02586953"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.0755"
                           xFract="0.34231799"
                           y3="1.5966"
                           yFract="0.20124058"
                           z3="0.83664"
                           zFract="0.02884836"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.03726"
                           xFract="0.67144354"
                           y3="3.18473"
                           yFract="0.40141357"
                           z3="1.39809"
                           zFract="0.04820784"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.43296"
                           xFract="0.67618194"
                           y3="1.17288"
                           yFract="0.14783355"
                           z3="1.49375"
                           zFract="0.05150631"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.41024"
                           xFract="0.00631719"
                           y3="2.88928"
                           yFract="0.36417411"
                           z3="2.28252"
                           zFract="0.07870405"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.8964"
                           xFract="0.01755341"
                           y3="0.92378"
                           yFract="0.11643619"
                           z3="2.18133"
                           zFract="0.0752149"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.81216"
                           xFract="0.34201251"
                           y3="2.50185"
                           yFract="0.31534119"
                           z3="3.12629"
                           zFract="0.10779827"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.27284"
                           xFract="0.35058403"
                           y3="0.53157"
                           yFract="0.06700079"
                           z3="3.15268"
                           zFract="0.10870823"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.38668"
                           xFract="0.70787259"
                           y3="2.02666"
                           yFract="0.25544672"
                           z3="3.89439"
                           zFract="0.13428329"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.66758"
                           xFract="0.68627797"
                           y3="0.13536"
                           yFract="0.01706121"
                           z3="3.86275"
                           zFract="0.1331923"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.79674"
                           xFract="0.03130692"
                           y3="1.89007"
                           yFract="0.23823048"
                           z3="4.5216"
                           zFract="0.15591025"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.65023"
                           xFract="0.04697934"
                           y3="7.67893"
                           yFract="0.96787694"
                           z3="4.44495"
                           zFract="0.15326726"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.15297"
                           xFract="0.34954692"
                           y3="1.61979"
                           yFract="0.20416352"
                           z3="5.21631"
                           zFract="0.17986469"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.8773"
                           xFract="0.36999458"
                           y3="3.52887"
                           yFract="0.44479008"
                           z3="5.21965"
                           zFract="0.17997986"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.54146"
                           xFract="0.68796494"
                           y3="1.18891"
                           yFract="0.14985403"
                           z3="6.04691"
                           zFract="0.20850478"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.13446"
                           xFract="0.68838225"
                           y3="3.13579"
                           yFract="0.39524502"
                           z3="6.01489"
                           zFract="0.20740069"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.39302"
                           xFract="0.61874645"
                           y3="0.46882"
                           yFract="0.05909157"
                           z3="17.08469"
                           zFract="0.58910081"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.96396"
                           xFract="0.59869859"
                           y3="2.59164"
                           yFract="0.32665861"
                           z3="17.06896"
                           zFract="0.58855842"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.2543"
                           xFract="0.01847463"
                           y3="3.80247"
                           yFract="0.4792755"
                           z3="0.10515"
                           zFract="0.0036257"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.76757"
                           xFract="0.99444768"
                           y3="6.99959"
                           yFract="0.88225075"
                           z3="11.08713"
                           zFract="0.38229767"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.09244"
                           xFract="0.99434817"
                           y3="4.94897"
                           yFract="0.62378403"
                           z3="11.01918"
                           zFract="0.37995468"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.11171"
                           xFract="0.33015709"
                           y3="6.66053"
                           yFract="0.83951454"
                           z3="12.00238"
                           zFract="0.4138566"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.44916"
                           xFract="0.33772375"
                           y3="4.54929"
                           yFract="0.57340709"
                           z3="11.83399"
                           zFract="0.40805031"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.50299"
                           xFract="0.67313858"
                           y3="6.18781"
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                     <bond atomRefs2="a66 a96" order="S"/>
                     <bond atomRefs2="a68 a69" order="S"/>
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                     <bond atomRefs2="a69 a95" order="S"/>
                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
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                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a74 a77" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a79" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s5s6;s3s6s8;s4s5s7s8;s3s6;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s20;s7s10s17;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26s28;s26s31;s27s28s30s31;s28s31s32s33;;s33s34s35;s31s32s34;;s33s34s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s53;s2s4s8s10s15s51;s53s55s56;s2s51;s4s10s17s22s56s57s58;s22s55s58s60;s15s17;s56s58;s17s19s58s60s61s62s63;s58s63s64;s19s61s64s65;s13s65;s21s48s62;s62s63s64s68;s15s57s62;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;;s1;s1s27s29s75;s74s75;s75s77;s1s38s76;s27s31s33s49s79;s38s78s79;s27s29s33s35s40s76s80s81;s77s78s81;s29s35s42s81s82s83;s38s40s79s82;s31s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.145">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.44288"
                           xFract="0.01032488"
                           y3="7.78849"
                           yFract="0.98168623"
                           z3="0.05388"
                           zFract="0.00185785"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.48059"
                           xFract="0.00652197"
                           y3="2.97341"
                           yFract="0.37477812"
                           z3="11.09672"
                           zFract="0.38262835"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.94392"
                           xFract="0.99743837"
                           y3="1.06219"
                           yFract="0.13388183"
                           z3="11.11845"
                           zFract="0.38337763"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.87508"
                           xFract="0.34126946"
                           y3="2.58628"
                           yFract="0.32598302"
                           z3="11.84901"
                           zFract="0.40856822"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19644"
                           xFract="0.31608444"
                           y3="0.78014"
                           yFract="0.09833135"
                           z3="11.82708"
                           zFract="0.40781205"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.29691"
                           xFract="0.67767412"
                           y3="2.2162"
                           yFract="0.27933695"
                           z3="12.66371"
                           zFract="0.43666006"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.58076"
                           xFract="0.65246387"
                           y3="0.36437"
                           yFract="0.04592636"
                           z3="12.64198"
                           zFract="0.43591079"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.51649"
                           xFract="0.99625322"
                           y3="7.89892"
                           yFract="0.99560518"
                           z3="13.69635"
                           zFract="0.47226674"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.00146"
                           xFract="0.32543625"
                           y3="1.67334"
                           yFract="0.21091313"
                           z3="14.17824"
                           zFract="0.48888289"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.55692"
                           xFract="0.32532248"
                           y3="3.57951"
                           yFract="0.45117291"
                           z3="14.06924"
                           zFract="0.48512444"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.34108"
                           xFract="0.64333714"
                           y3="1.38608"
                           yFract="0.17470596"
                           z3="14.96023"
                           zFract="0.51584685"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.07768"
                           xFract="0.66741864"
                           y3="3.27415"
                           yFract="0.41268436"
                           z3="14.91854"
                           zFract="0.51440933"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.65439"
                           xFract="0.95115224"
                           y3="1.16662"
                           yFract="0.14704452"
                           z3="16.01868"
                           zFract="0.55234349"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.3575"
                           xFract="0.97206384"
                           y3="3.04511"
                           yFract="0.38381542"
                           z3="15.85599"
                           zFract="0.54673374"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.98151"
                           xFract="0.2935515"
                           y3="0.74037"
                           yFract="0.09331861"
                           z3="16.47493"
                           zFract="0.56807554"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.56599"
                           xFract="0.26987895"
                           y3="2.91572"
                           yFract="0.36750669"
                           z3="16.37274"
                           zFract="0.56455191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.56402"
                           xFract="0.99461947"
                           y3="1.84961"
                           yFract="0.23313077"
                           z3="13.43135"
                           zFract="0.46312922"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.67417"
                           xFract="0.01979495"
                           y3="1.85412"
                           yFract="0.23369923"
                           z3="0.0869"
                           zFract="0.00299642"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.61819"
                           xFract="0.34421183"
                           y3="3.46722"
                           yFract="0.43701952"
                           z3="0.75189"
                           zFract="0.02592608"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08253"
                           xFract="0.34325373"
                           y3="1.59593"
                           yFract="0.20115613"
                           z3="0.82348"
                           zFract="0.02839459"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.03046"
                           xFract="0.67000077"
                           y3="3.19071"
                           yFract="0.40216731"
                           z3="1.40101"
                           zFract="0.04830852"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.4325"
                           xFract="0.67589018"
                           y3="1.17521"
                           yFract="0.14812723"
                           z3="1.49971"
                           zFract="0.05171182"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.41479"
                           xFract="0.00540893"
                           y3="2.90386"
                           yFract="0.36601182"
                           z3="2.28751"
                           zFract="0.07887612"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.89836"
                           xFract="0.01752926"
                           y3="0.92642"
                           yFract="0.11676894"
                           z3="2.18777"
                           zFract="0.07543696"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.80903"
                           xFract="0.3411823"
                           y3="2.50625"
                           yFract="0.31589578"
                           z3="3.12908"
                           zFract="0.10789447"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.26553"
                           xFract="0.35070071"
                           y3="0.52146"
                           yFract="0.06572649"
                           z3="3.14437"
                           zFract="0.10842169"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.38361"
                           xFract="0.70719297"
                           y3="2.02964"
                           yFract="0.25582233"
                           z3="3.88782"
                           zFract="0.13405674"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.67024"
                           xFract="0.68577156"
                           y3="0.14364"
                           yFract="0.01810485"
                           z3="3.86334"
                           zFract="0.13321264"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.79293"
                           xFract="0.03192037"
                           y3="1.87932"
                           yFract="0.23687551"
                           z3="4.53393"
                           zFract="0.1563354"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.65887"
                           xFract="0.04715699"
                           y3="7.68775"
                           yFract="0.96898864"
                           z3="4.44484"
                           zFract="0.15326347"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.16005"
                           xFract="0.35070563"
                           y3="1.61697"
                           yFract="0.20380808"
                           z3="5.20366"
                           zFract="0.1794285"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.87724"
                           xFract="0.36910084"
                           y3="3.53766"
                           yFract="0.445898"
                           z3="5.22309"
                           zFract="0.18009847"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.54306"
                           xFract="0.68861629"
                           y3="1.18441"
                           yFract="0.14928683"
                           z3="6.04548"
                           zFract="0.20845547"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.13904"
                           xFract="0.68829043"
                           y3="3.14231"
                           yFract="0.39606682"
                           z3="6.02087"
                           zFract="0.20760689"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.39566"
                           xFract="0.61863788"
                           y3="0.47313"
                           yFract="0.05963482"
                           z3="17.08067"
                           zFract="0.58896219"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.95819"
                           xFract="0.59846095"
                           y3="2.58693"
                           yFract="0.32606495"
                           z3="17.07161"
                           zFract="0.58864979"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.2507"
                           xFract="0.01732622"
                           y3="3.80945"
                           yFract="0.48015528"
                           z3="0.11121"
                           zFract="0.00383466"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a76 a82" order="S"/>
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                     <bond atomRefs2="a77 a83" order="S"/>
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                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s5s6;s3s6s8;s4s5s7s8;s3s6;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15;s7s10s17;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26s28;s26s31;s27s28s30s31;s28s31s32s33;;s30s33s34s35;s31s32s34;;s33s34s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s53;s2s4s8s10s15s51;s53s55s56;s2s51;s4s10s17s22s56s57s58;s22s55s58s60;s15s17;s56s58;s17s19s58s60s61s62s63;s58s63s64;s19s61s64s65;s13s65;s21s48s62;s62s63s64s68;s15s57s62;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;;s1;s1s27s29s75;s74s75;s75s77;s1s38s76;s27s31s33s49s79;s38s78s79;s27s29s33s35s40s76s80s81;s77s78s81;s29s35s42s81s82s83;s38s40s79s82;s31s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.146">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.44032"
                           xFract="0.01001478"
                           y3="7.78843"
                           yFract="0.98167867"
                           z3="0.05172"
                           zFract="0.00178337"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.48258"
                           xFract="0.00824394"
                           y3="2.95877"
                           yFract="0.37293285"
                           z3="11.10232"
                           zFract="0.38282144"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.95983"
                           xFract="0.9992096"
                           y3="1.06411"
                           yFract="0.13412383"
                           z3="11.10984"
                           zFract="0.38308074"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.88236"
                           xFract="0.34238632"
                           y3="2.58412"
                           yFract="0.32571076"
                           z3="11.8586"
                           zFract="0.40889889"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20192"
                           xFract="0.31548262"
                           y3="0.79282"
                           yFract="0.09992957"
                           z3="11.83376"
                           zFract="0.40804238"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.30332"
                           xFract="0.67917359"
                           y3="2.20918"
                           yFract="0.27845213"
                           z3="12.6695"
                           zFract="0.43685971"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.58185"
                           xFract="0.65229296"
                           y3="0.3674"
                           yFract="0.04630827"
                           z3="12.64431"
                           zFract="0.43599113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.52443"
                           xFract="0.99631215"
                           y3="7.90806"
                           yFract="0.99675722"
                           z3="13.69083"
                           zFract="0.4720764"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.00345"
                           xFract="0.32510221"
                           y3="1.67909"
                           yFract="0.21163788"
                           z3="14.18127"
                           zFract="0.48898737"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.54603"
                           xFract="0.32498695"
                           y3="3.5695"
                           yFract="0.44991122"
                           z3="14.06768"
                           zFract="0.48507065"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.34187"
                           xFract="0.64288414"
                           y3="1.39154"
                           yFract="0.17539416"
                           z3="14.95958"
                           zFract="0.51582444"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.08079"
                           xFract="0.66759298"
                           y3="3.27623"
                           yFract="0.41294653"
                           z3="14.91836"
                           zFract="0.51440313"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.65612"
                           xFract="0.95138001"
                           y3="1.16648"
                           yFract="0.14702688"
                           z3="16.0138"
                           zFract="0.55217522"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.36962"
                           xFract="0.97429873"
                           y3="3.03779"
                           yFract="0.38289278"
                           z3="15.85326"
                           zFract="0.54663961"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.97839"
                           xFract="0.29350399"
                           y3="0.73702"
                           yFract="0.09289636"
                           z3="16.48233"
                           zFract="0.56833071"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.57505"
                           xFract="0.26971017"
                           y3="2.92849"
                           yFract="0.36911626"
                           z3="16.3726"
                           zFract="0.56454708"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.58023"
                           xFract="0.99725257"
                           y3="1.84335"
                           yFract="0.23234174"
                           z3="13.4358"
                           zFract="0.46328266"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.68336"
                           xFract="0.02095206"
                           y3="1.8539"
                           yFract="0.2336715"
                           z3="0.09267"
                           zFract="0.00319537"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.61768"
                           xFract="0.34396028"
                           y3="3.46909"
                           yFract="0.43725522"
                           z3="0.75328"
                           zFract="0.02597401"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08886"
                           xFract="0.34416352"
                           y3="1.59466"
                           yFract="0.20099606"
                           z3="0.8106"
                           zFract="0.02795047"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.02431"
                           xFract="0.6686534"
                           y3="3.19654"
                           yFract="0.40290214"
                           z3="1.40397"
                           zFract="0.04841059"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.4325"
                           xFract="0.6756149"
                           y3="1.17794"
                           yFract="0.14847133"
                           z3="1.50593"
                           zFract="0.05192629"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.41934"
                           xFract="0.0045037"
                           y3="2.91841"
                           yFract="0.36784575"
                           z3="2.29218"
                           zFract="0.07903714"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.89977"
                           xFract="0.01746643"
                           y3="0.92877"
                           yFract="0.11706515"
                           z3="2.19481"
                           zFract="0.07567971"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.80691"
                           xFract="0.34052118"
                           y3="2.51021"
                           yFract="0.31639491"
                           z3="3.13064"
                           zFract="0.10794826"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.25842"
                           xFract="0.35086124"
                           y3="0.51116"
                           yFract="0.06442824"
                           z3="3.13457"
                           zFract="0.10808377"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.38068"
                           xFract="0.70652358"
                           y3="2.03269"
                           yFract="0.25620676"
                           z3="3.8804"
                           zFract="0.13380089"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.67362"
                           xFract="0.6853571"
                           y3="0.15189"
                           yFract="0.0191447"
                           z3="3.86322"
                           zFract="0.13320851"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.78846"
                           xFract="0.03242307"
                           y3="1.86886"
                           yFract="0.2355571"
                           z3="4.54577"
                           zFract="0.15674366"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.66716"
                           xFract="0.0472299"
                           y3="7.69718"
                           yFract="0.97017723"
                           z3="4.44466"
                           zFract="0.15325726"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.1670"
                           xFract="0.35188357"
                           y3="1.6138"
                           yFract="0.20340852"
                           z3="5.19229"
                           zFract="0.17903645"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.87621"
                           xFract="0.36814679"
                           y3="3.54586"
                           yFract="0.44693155"
                           z3="5.22691"
                           zFract="0.18023019"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.54397"
                           xFract="0.68914714"
                           y3="1.18026"
                           yFract="0.14876375"
                           z3="6.04333"
                           zFract="0.20838134"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.14384"
                           xFract="0.68814107"
                           y3="3.14967"
                           yFract="0.3969945"
                           z3="6.02618"
                           zFract="0.20778999"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
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                     <bond atomRefs2="a78 a83" order="S"/>
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                     <bond atomRefs2="a79 a81" order="S"/>
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                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
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                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
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                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s5s6;s3s6s8;s4s5s7s8;s3s6;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15;s7s10s17;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26s28;s26s31;s27s28s30s31;s31s32s33;;s30s33s34s35;s31s32s34;;s33s34s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s53;s2s4s8s10s15s51s56;s53s55s56;s2s51;s4s10s17s22s56s57s58;s22s55s58s60;s15s17;s56s58;s17s19s58s60s61s62s63;s63s64;s19s61s64s65;s13s65s66;s21s48s62;s62s63s64s68;s15s57s62;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;;s1;s1s27s29s75;s74s75;s75s77;s1s38s76;s27s31s33s49s79;s38s78s79;s27s29s33s35s40s76s80s81;s77s78s81;s29s35s42s81s82s83;s38s40s79s82;s31s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.147">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.43785"
                           xFract="0.00969361"
                           y3="7.78859"
                           yFract="0.98169884"
                           z3="0.04989"
                           zFract="0.00172027"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.48387"
                           xFract="0.00979175"
                           y3="2.9450"
                           yFract="0.37119724"
                           z3="11.10777"
                           zFract="0.38300937"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.87752"
                           xFract="0.00094161"
                           y3="1.0654"
                           yFract="0.13428643"
                           z3="11.1014"
                           zFract="0.38278972"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.88941"
                           xFract="0.34340923"
                           y3="2.58261"
                           yFract="0.32552044"
                           z3="11.86796"
                           zFract="0.40922164"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20755"
                           xFract="0.31504251"
                           y3="0.80408"
                           yFract="0.10134882"
                           z3="11.84093"
                           zFract="0.40828961"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.30901"
                           xFract="0.68056297"
                           y3="2.20237"
                           yFract="0.27759377"
                           z3="12.67506"
                           zFract="0.43705142"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.58321"
                           xFract="0.65223202"
                           y3="0.36967"
                           yFract="0.04659439"
                           z3="12.64689"
                           zFract="0.43608009"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.5319"
                           xFract="0.99637052"
                           y3="7.91663"
                           yFract="0.99783741"
                           z3="13.6849"
                           zFract="0.47187193"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.00459"
                           xFract="0.32468034"
                           y3="1.68467"
                           yFract="0.2123412"
                           z3="14.18423"
                           zFract="0.48908943"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.53527"
                           xFract="0.32463522"
                           y3="3.55981"
                           yFract="0.44868986"
                           z3="14.06617"
                           zFract="0.48501858"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.34292"
                           xFract="0.64250057"
                           y3="1.39663"
                           yFract="0.17603572"
                           z3="14.95894"
                           zFract="0.51580237"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.08317"
                           xFract="0.66768725"
                           y3="3.27821"
                           yFract="0.41319609"
                           z3="14.91785"
                           zFract="0.51438554"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.65811"
                           xFract="0.95172055"
                           y3="1.16554"
                           yFract="0.1469084"
                           z3="16.00865"
                           zFract="0.55199765"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.38084"
                           xFract="0.97643054"
                           y3="3.03039"
                           yFract="0.38196006"
                           z3="15.85018"
                           zFract="0.54653341"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.97567"
                           xFract="0.29351596"
                           y3="0.73357"
                           yFract="0.09246151"
                           z3="16.48922"
                           zFract="0.56856828"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.5848"
                           xFract="0.26976879"
                           y3="2.93985"
                           yFract="0.37054811"
                           z3="16.37274"
                           zFract="0.56455191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.59705"
                           xFract="0.99987934"
                           y3="1.8379"
                           yFract="0.2316548"
                           z3="13.44039"
                           zFract="0.46344093"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.69231"
                           xFract="0.02207349"
                           y3="1.85374"
                           yFract="0.23365133"
                           z3="0.09848"
                           zFract="0.00339571"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.61771"
                           xFract="0.34379862"
                           y3="3.47073"
                           yFract="0.43746193"
                           z3="0.75443"
                           zFract="0.02601366"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09445"
                           xFract="0.34503638"
                           y3="1.59285"
                           yFract="0.20076792"
                           z3="0.79809"
                           zFract="0.02751911"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.0189"
                           xFract="0.66742061"
                           y3="3.20214"
                           yFract="0.40360798"
                           z3="1.40694"
                           zFract="0.048513"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.43297"
                           xFract="0.67536339"
                           y3="1.18101"
                           yFract="0.14885828"
                           z3="1.51236"
                           zFract="0.052148"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.4238"
                           xFract="0.00360853"
                           y3="2.93275"
                           yFract="0.36965321"
                           z3="2.29654"
                           zFract="0.07918748"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.90064"
                           xFract="0.01736817"
                           y3="0.93081"
                           yFract="0.11732227"
                           z3="2.20231"
                           zFract="0.07593832"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.80581"
                           xFract="0.3400304"
                           y3="2.51373"
                           yFract="0.31683858"
                           z3="3.13086"
                           zFract="0.10795585"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.2516"
                           xFract="0.35105356"
                           y3="0.5009"
                           yFract="0.06313504"
                           z3="3.12334"
                           zFract="0.10769655"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.37792"
                           xFract="0.7058651"
                           y3="2.03584"
                           yFract="0.2566038"
                           z3="3.87226"
                           zFract="0.13352022"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.67765"
                           xFract="0.68503904"
                           y3="0.15998"
                           yFract="0.02016439"
                           z3="3.86241"
                           zFract="0.13318058"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.78344"
                           xFract="0.03281147"
                           y3="1.85886"
                           yFract="0.23429667"
                           z3="4.55691"
                           zFract="0.15712778"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.67498"
                           xFract="0.04719537"
                           y3="7.7071"
                           yFract="0.97142758"
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                     <bond atomRefs2="a87 a92" order="S"/>
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                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.148">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.4355"
                           xFract="0.00936911"
                           y3="7.78893"
                           yFract="0.98174169"
                           z3="0.0485"
                           zFract="0.00167234"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.48453"
                           xFract="0.01114276"
                           y3="2.93241"
                           yFract="0.36961035"
                           z3="11.11303"
                           zFract="0.38319074"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.89158"
                           xFract="0.00261545"
                           y3="1.06602"
                           yFract="0.13436458"
                           z3="11.09324"
                           zFract="0.38250835"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.89621"
                           xFract="0.34432866"
                           y3="2.58182"
                           yFract="0.32542086"
                           z3="11.87697"
                           zFract="0.40953231"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.21335"
                           xFract="0.31478977"
                           y3="0.81369"
                           yFract="0.10256009"
                           z3="11.84854"
                           zFract="0.40855201"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.31402"
                           xFract="0.68183812"
                           y3="2.19586"
                           yFract="0.27677323"
                           z3="12.68033"
                           zFract="0.43723314"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.58483"
                           xFract="0.65228486"
                           y3="0.37113"
                           yFract="0.04677841"
                           z3="12.64969"
                           zFract="0.43617664"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="14.53886"
                           xFract="0.99643346"
                           y3="7.92453"
                           yFract="0.99883315"
                           z3="13.67863"
                           zFract="0.47165573"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.00489"
                           xFract="0.32418297"
                           y3="1.68997"
                           yFract="0.21300923"
                           z3="14.18713"
                           zFract="0.48918943"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.52488"
                           xFract="0.32427271"
                           y3="3.55068"
                           yFract="0.44753908"
                           z3="14.06472"
                           zFract="0.48496858"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.34424"
                           xFract="0.64219369"
                           y3="1.40129"
                           yFract="0.17662308"
                           z3="14.95832"
                           zFract="0.51578099"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.08483"
                           xFract="0.66769765"
                           y3="3.28014"
                           yFract="0.41343935"
                           z3="14.91705"
                           zFract="0.51435796"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.66032"
                           xFract="0.95216893"
                           y3="1.1638"
                           yFract="0.14668908"
                           z3="16.00327"
                           zFract="0.55181214"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.39103"
                           xFract="0.97843716"
                           y3="3.02297"
                           yFract="0.38102482"
                           z3="15.84677"
                           zFract="0.54641583"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.97337"
                           xFract="0.29359089"
                           y3="0.73001"
                           yFract="0.0920128"
                           z3="16.49558"
                           zFract="0.56878758"/>
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                           id="a21"
                           x3="4.59517"
                           xFract="0.27006228"
                           y3="2.94964"
                           yFract="0.37178208"
                           z3="16.37324"
                           zFract="0.56456915"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.51687"
                           xFract="0.00246024"
                           y3="1.83338"
                           yFract="0.23108509"
                           z3="13.44507"
                           zFract="0.4636023"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a26"
                           x3="1.70097"
                           xFract="0.02315003"
                           y3="1.85367"
                           yFract="0.23364251"
                           z3="0.10431"
                           zFract="0.00359674"/>
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                           id="a27"
                           x3="5.61822"
                           xFract="0.34371539"
                           y3="3.47218"
                           yFract="0.43764469"
                           z3="0.75534"
                           zFract="0.02604504"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09928"
                           xFract="0.34586378"
                           y3="1.59056"
                           yFract="0.20047928"
                           z3="0.78604"
                           zFract="0.02710361"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.01433"
                           xFract="0.66632382"
                           y3="3.20742"
                           yFract="0.40427349"
                           z3="1.40989"
                           zFract="0.04861472"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.43389"
                           xFract="0.67513719"
                           y3="1.18438"
                           yFract="0.14928305"
                           z3="1.51894"
                           zFract="0.05237489"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.42808"
                           xFract="0.00272843"
                           y3="2.94672"
                           yFract="0.37141403"
                           z3="2.30059"
                           zFract="0.07932713"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.90098"
                           xFract="0.01723471"
                           y3="0.93255"
                           yFract="0.11754159"
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                     <bond atomRefs2="a95 a96" order="S"/>
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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               <molecule id="calculation.position.149">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.43331"
                           xFract="0.00904823"
                           y3="7.78943"
                           yFract="0.98180471"
                           z3="0.04766"
                           zFract="0.00164337"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                           xFract="0.01227493"
                           y3="2.92128"
                           yFract="0.36820749"
                           z3="11.11808"
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                     <atom elementType="Cu"
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                           xFract="0.00421168"
                           y3="1.06594"
                           yFract="0.13435449"
                           z3="11.08546"
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                           xFract="0.3451379"
                           y3="2.58178"
                           yFract="0.32541582"
                           z3="11.88549"
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                           xFract="0.31474031"
                           y3="0.82148"
                           yFract="0.10354197"
                           z3="11.85655"
                           zFract="0.40882821"/>
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                           y3="2.18975"
                           yFract="0.27600311"
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                           z3="8.87024"
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                           y3="7.93171"
                           yFract="0.99973814"
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                           xFract="0.32390542"
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                           yFract="0.44648536"
                           z3="14.06336"
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                           y3="1.40546"
                           yFract="0.17714868"
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                           xFract="0.66762653"
                           y3="3.28207"
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                           z3="14.91603"
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                           xFract="0.95271718"
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                           yFract="0.14637271"
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                           y3="3.01558"
                           yFract="0.38009336"
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                           y3="0.72638"
                           yFract="0.09155526"
                           z3="16.50142"
                           zFract="0.56898895"/>
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                           y3="2.95776"
                           yFract="0.37280555"
                           z3="16.37413"
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                           yFract="0.23064394"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           yFract="0.29166649"
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                           xFract="0.66666692"
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                           z3="8.13106"
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
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                           y3="7.79007"
                           yFract="0.98188538"
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                           z3="9.60943"
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                           yFract="0.41666606"
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                           xFract="0.00571549"
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                           yFract="0.13425618"
                           z3="11.07815"
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                           xFract="0.34583299"
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                           yFract="0.32550405"
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                           z3="11.8649"
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                     <atomArray count="96" elementType="Cu"/>
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                           xFract="0.64179235"
                           y3="1.41219"
                           yFract="0.17799695"
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                           zFract="0.51571858"/>
                     <atom elementType="Cu"
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                           xFract="0.66724946"
                           y3="3.28603"
                           yFract="0.41418175"
                           z3="14.91351"
                           zFract="0.51423589"/>
                     <atom elementType="Cu"
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                           xFract="0.95408404"
                           y3="1.15414"
                           yFract="0.1454715"
                           z3="15.98603"
                           zFract="0.55121768"/>
                     <atom elementType="Cu"
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                           xFract="0.98358556"
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                           yFract="0.37826952"
                           z3="15.83484"
                           zFract="0.54600447"/>
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                           y3="0.71893"
                           yFract="0.09061624"
                           z3="16.51152"
                           zFract="0.56933721"/>
                     <atom elementType="Cu"
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                           xFract="0.27232522"
                           y3="2.96868"
                           yFract="0.37418194"
                           z3="16.37722"
                           zFract="0.56470639"/>
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                           y3="1.82617"
                           yFract="0.23017632"
                           z3="13.45912"
                           zFract="0.46408676"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
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                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           xFract="0.02602586"
                           y3="1.85387"
                           yFract="0.23366771"
                           z3="0.12199"
                           zFract="0.00420636"/>
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                           xFract="0.34381073"
                           y3="3.47606"
                           yFract="0.43813374"
                           z3="0.75693"
                           zFract="0.02609986"/>
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                           xFract="0.3480086"
                           y3="1.5815"
                           yFract="0.19933733"
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                           xFract="0.6639612"
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                           yFract="0.40596247"
                           z3="1.41859"
                           zFract="0.0489147"/>
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                           xFract="0.67463704"
                           y3="1.19577"
                           yFract="0.15071868"
                           z3="1.53892"
                           zFract="0.05306383"/>
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                           yFract="0.37624274"
                           z3="2.31079"
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                           yFract="0.3180486"
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                           yFract="0.05853068"
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                           yFract="0.25843394"
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                           yFract="0.12499957"
                           z3="6.65268"
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                           yFract="0.33333386"
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                           zFract="0.25488063"/>
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                           xFract="0.61707699"
                           y3="0.50545"
                           yFract="0.06370854"
                           z3="17.05709"
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                           xFract="0.59743106"
                           y3="2.54628"
                           yFract="0.32094129"
                           z3="17.08683"
                           zFract="0.5891746"/>
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                           xFract="0.01053347"
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                           yFract="0.48485795"
                           z3="0.1375"
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
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                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
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                           yFract="0.91666685"
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                           xFract="0.66666738"
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                           xFract="-0.00000028"
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                           yFract="0.49476243"
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                           xFract="0.33531791"
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                           yFract="0.9636797"
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                           yFract="0.66695131"
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                           xFract="0.00000097"
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                           xFract="0.02741328"
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                           xFract="0.6986614"
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                           yFract="0.72596978"
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                           yFract="0.10499903"
                           z3="11.88238"
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                           xFract="0.68579545"
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                           yFract="0.27408347"
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                           xFract="-0.00000002"
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                           yFract="0.25000039"
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                           xFract="0.65364751"
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                           yFract="0.04645826"
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                           xFract="0.99677758"
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                           yFract="0.00185788"
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                           xFract="0.32169648"
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                           yFract="0.21508769"
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                           xFract="0.322829"
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                           yFract="0.44411827"
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                           xFract="0.64184182"
                           y3="1.4147"
                           yFract="0.17831332"
                           z3="14.9559"
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                           xFract="0.66694879"
                           y3="3.28813"
                           yFract="0.41444644"
                           z3="14.91212"
                           zFract="0.51418796"/>
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                           xFract="0.95488616"
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                           yFract="0.14489801"
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                           xFract="0.98499433"
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                           yFract="0.37738848"
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                           xFract="0.29450122"
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                           yFract="0.09013854"
                           z3="16.51583"
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                           xFract="0.27351383"
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                           yFract="0.37452856"
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                           xFract="0.01168861"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
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                           xFract="0.6666669"
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                           yFract="0.29166649"
                           z3="8.13106"
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                           xFract="0.02684872"
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                           xFract="0.34391149"
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                           yFract="0.43830264"
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                           yFract="0.40640993"
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                           xFract="0.67453269"
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                           xFract="0.99949362"
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                           xFract="0.34007029"
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                           yFract="0.31822128"
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                           xFract="0.35210316"
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                           xFract="0.68493793"
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                           xFract="0.66666641"
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                           yFract="0.36486861"
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                     <atom elementType="Cu"
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                           xFract="0.00957845"
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                           yFract="0.13343186"
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                           xFract="0.34723354"
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                           yFract="0.32630821"
                           z3="11.91272"
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                           xFract="0.31674669"
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                           yFract="0.10497508"
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                           xFract="0.68651317"
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                           yFract="0.27359694"
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                           xFract="-0.00000002"
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                           yFract="0.25000039"
                           z3="8.87024"
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                           xFract="0.65425951"
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                           yFract="0.04612551"
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                           xFract="0.99690226"
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                           yFract="0.00236583"
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                           xFract="0.3210243"
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                           xFract="0.32249511"
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                           yFract="0.44364183"
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                           xFract="0.64198436"
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                           yFract="0.17855658"
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                           xFract="0.66657976"
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                           yFract="0.41472247"
                           z3="14.9107"
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                           xFract="0.95575417"
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                           yFract="0.14425141"
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                           zFract="0.55079632"/>
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                           xFract="0.98625"
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                           yFract="0.37653517"
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                           xFract="0.29487653"
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                           xFract="0.01359515"
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                           yFract="0.23027715"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.42549"
                           xFract="0.00762974"
                           y3="7.79392"
                           yFract="0.98237065"
                           z3="0.0536"
                           zFract="0.00184819"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.47839"
                           xFract="0.01435737"
                           y3="2.89301"
                           yFract="0.36464425"
                           z3="11.1396"
                           zFract="0.3841069"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.94759"
                           xFract="0.0106326"
                           y3="1.05511"
                           yFract="0.13298944"
                           z3="11.05477"
                           zFract="0.38118186"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.93026"
                           xFract="0.34748101"
                           y3="2.59226"
                           yFract="0.32673676"
                           z3="11.91748"
                           zFract="0.41092915"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.25163"
                           xFract="0.31780202"
                           y3="0.8307"
                           yFract="0.10470409"
                           z3="11.90046"
                           zFract="0.41034228"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.3337"
                           xFract="0.68712921"
                           y3="2.16749"
                           yFract="0.27319738"
                           z3="12.70334"
                           zFract="0.43802655"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.59961"
                           xFract="0.65497228"
                           y3="0.36258"
                           yFract="0.04570074"
                           z3="12.66999"
                           zFract="0.4368766"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.09148"
                           xFract="0.99704799"
                           y3="0.02204"
                           yFract="0.00277799"
                           z3="13.63603"
                           zFract="0.47018683"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.99109"
                           xFract="0.32036018"
                           y3="1.71098"
                           yFract="0.2156574"
                           z3="14.2053"
                           zFract="0.48981595"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.48071"
                           xFract="0.32217868"
                           y3="3.51735"
                           yFract="0.44333806"
                           z3="14.05845"
                           zFract="0.48475239"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.35804"
                           xFract="0.64221603"
                           y3="1.41797"
                           yFract="0.17872548"
                           z3="14.9546"
                           zFract="0.51565272"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.08246"
                           xFract="0.66614453"
                           y3="3.29264"
                           yFract="0.41501489"
                           z3="14.90931"
                           zFract="0.51409107"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.67646"
                           xFract="0.95668303"
                           y3="1.1388"
                           yFract="0.143538"
                           z3="15.9675"
                           zFract="0.55057874"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.42886"
                           xFract="0.98735619"
                           y3="2.98085"
                           yFract="0.37571588"
                           z3="15.8208"
                           zFract="0.54552035"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.96885"
                           xFract="0.29530247"
                           y3="0.7075"
                           yFract="0.08917557"
                           z3="16.52306"
                           zFract="0.56973513"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.66484"
                           xFract="0.27645599"
                           y3="2.97156"
                           yFract="0.37454494"
                           z3="16.38515"
                           zFract="0.56497982"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.61735"
                           xFract="0.01530478"
                           y3="1.82906"
                           yFract="0.23054058"
                           z3="13.4724"
                           zFract="0.46454467"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.74311"
                           xFract="0.02826343"
                           y3="1.85457"
                           yFract="0.23375594"
                           z3="0.13999"
                           zFract="0.00482702"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.62839"
                           xFract="0.34413544"
                           y3="3.48047"
                           yFract="0.43868959"
                           z3="0.75736"
                           zFract="0.02611469"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11329"
                           xFract="0.34961166"
                           y3="1.57055"
                           yFract="0.19795715"
                           z3="0.72637"
                           zFract="0.02504612"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.00663"
                           xFract="0.663089"
                           y3="3.23007"
                           yFract="0.40712837"
                           z3="1.42693"
                           zFract="0.04920228"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.4474"
                           xFract="0.67441787"
                           y3="1.20806"
                           yFract="0.15226775"
                           z3="1.55805"
                           zFract="0.05372345"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.5447"
                           xFract="0.99810661"
                           y3="3.01611"
                           yFract="0.38016017"
                           z3="2.31811"
                           zFract="0.07993124"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.89351"
                           xFract="0.01578281"
                           y3="0.9378"
                           yFract="0.11820332"
                           z3="2.25705"
                           zFract="0.07782582"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.82465"
                           xFract="0.3410795"
                           y3="2.5264"
                           yFract="0.31843555"
                           z3="3.09407"
                           zFract="0.10668728"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.21737"
                           xFract="0.35236309"
                           y3="0.44599"
                           yFract="0.05621401"
                           z3="3.01563"
                           zFract="0.10398258"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.36378"
                           xFract="0.70121583"
                           y3="2.06463"
                           yFract="0.26023258"
                           z3="3.80593"
                           zFract="0.13123308"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.71724"
                           xFract="0.68549256"
                           y3="0.20397"
                           yFract="0.02570903"
                           z3="3.84046"
                           zFract="0.13242371"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.7410"
                           xFract="0.0322258"
                           y3="1.81269"
                           yFract="0.22847726"
                           z3="4.60427"
                           zFract="0.15876081"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.70779"
                           xFract="0.04388435"
                           y3="7.78012"
                           yFract="0.98063125"
                           z3="4.44359"
                           zFract="0.15322037"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.20547"
                           xFract="0.36009614"
                           y3="1.57947"
                           yFract="0.19908146"
                           z3="5.15552"
                           zFract="0.17776858"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.84283"
                           xFract="0.36051443"
                           y3="3.58067"
                           yFract="0.45131912"
                           z3="5.26238"
                           zFract="0.18145324"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.53117"
                           xFract="0.68878547"
                           y3="1.16817"
                           yFract="0.14723989"
                           z3="6.00433"
                           zFract="0.20703657"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.17517"
                           xFract="0.68498406"
                           y3="3.21935"
                           yFract="0.40577719"
                           z3="6.03875"
                           zFract="0.20822342"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.41414"
                           xFract="0.61585518"
                           y3="0.52336"
                           yFract="0.06596597"
                           z3="17.04696"
                           zFract="0.58779983"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.89861"
                           xFract="0.59755442"
                           y3="2.52295"
                           yFract="0.3180007"
                           z3="17.09343"
                           zFract="0.58940217"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.21434"
                           xFract="0.00761164"
                           y3="3.86126"
                           yFract="0.48668558"
                           z3="0.14426"
                           zFract="0.00497426"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.72931"
                           xFract="0.99416547"
                           y3="6.95553"
                           yFract="0.87669729"
                           z3="11.01417"
                           zFract="0.37978192"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.16082"
                           xFract="0.99713605"
                           y3="5.00507"
                           yFract="0.63085506"
                           z3="11.10154"
                           zFract="0.38279455"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.11913"
                           xFract="0.3303323"
                           y3="6.66788"
                           yFract="0.84044096"
                           z3="11.93138"
                           zFract="0.41140844"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.48807"
                           xFract="0.33833328"
                           y3="4.5909"
                           yFract="0.57865174"
                           z3="11.83898"
                           zFract="0.40822237"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.5181"
                           xFract="0.68094478"
                           y3="6.1289"
                           yFract="0.77250619"
                           z3="12.66408"
                           zFract="0.43667282"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.76055"
                           xFract="0.6520264"
                           y3="4.26314"
                           yFract="0.53733982"
                           z3="12.71213"
                           zFract="0.43832964"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.21657"
                           xFract="0.98917664"
                           y3="3.92754"
                           yFract="0.49503972"
                           z3="13.40555"
                           zFract="0.4622396"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="6.91042"
                           xFract="0.29099256"
                           y3="5.57766"
                           yFract="0.70302614"
                           z3="14.25441"
                           zFract="0.49150933"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.9819"
                           xFract="0.33705122"
                           y3="7.65792"
                           yFract="0.96522877"
                           z3="14.2157"
                           zFract="0.49017456"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.65347"
                           xFract="0.65769423"
                           y3="5.30053"
                           yFract="0.66809578"
                           z3="14.90699"
                           zFract="0.51401107"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.25707"
                           xFract="0.65155148"
                           y3="7.32545"
                           yFract="0.92332319"
                           z3="14.98549"
                           zFract="0.51671785"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="11.93244"
                           xFract="0.97801103"
                           y3="4.91503"
                           yFract="0.61950613"
                           z3="15.48413"
                           zFract="0.53391156"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="13.44258"
                           xFract="0.96171276"
                           y3="6.9262"
                           yFract="0.87300044"
                           z3="15.74425"
                           zFract="0.54288081"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.27205"
                           xFract="0.28903734"
                           y3="4.81521"
                           yFract="0.6069245"
                           z3="16.51289"
                           zFract="0.56938445"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.88514"
                           xFract="0.31033297"
                           y3="6.57964"
                           yFract="0.82931891"
                           z3="16.27533"
                           zFract="0.56119309"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="12.87513"
                           xFract="0.99655701"
                           y3="5.88566"
                           yFract="0.74184744"
                           z3="13.16984"
                           zFract="0.45411204"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="12.7817"
                           xFract="0.98284775"
                           y3="5.90719"
                           yFract="0.74456115"
                           z3="0.14042"
                           zFract="0.00484185"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="8.8898"
                           xFract="0.34499608"
                           y3="7.46633"
                           yFract="0.94108015"
                           z3="0.70499"
                           zFract="0.02430891"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="7.19519"
                           xFract="0.33634095"
                           y3="5.4767"
                           yFract="0.69030081"
                           z3="0.7154"
                           zFract="0.02466786"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="11.26751"
                           xFract="0.65800755"
                           y3="7.27421"
                           yFract="0.91686473"
                           z3="1.51788"
                           zFract="0.05233834"/>
                     <atom elementType="Cu"
                           id="a78"
                           x3="9.77192"
                           xFract="0.67073426"
                           y3="5.31628"
                           yFract="0.67008096"
                           z3="1.39279"
                           zFract="0.04802509"/>
                     <atom elementType="Cu"
                           id="a79"
                           x3="5.68831"
                           xFract="0.00999659"
                           y3="6.86759"
                           yFract="0.86561305"
                           z3="2.38922"
                           zFract="0.0823832"/>
                     <atom elementType="Cu"
                           id="a80"
                           x3="4.15073"
                           xFract="0.02147224"
                           y3="4.87064"
                           yFract="0.61391107"
                           z3="2.17127"
                           zFract="0.07486802"/>
                     <atom elementType="Cu"
                           id="a81"
                           x3="8.23136"
                           xFract="0.37664693"
                           y3="6.34602"
                           yFract="0.79987269"
                           z3="3.00059"
                           zFract="0.10346398"/>
                     <atom elementType="Cu"
                           id="a82"
                           x3="6.53707"
                           xFract="0.36772681"
                           y3="4.35941"
                           yFract="0.549474"
                           z3="2.9940"
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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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5s6;s3s6s7s8;s5s8;s3s6s7;s5s8s9s10;s10;s8s9s12;s8s10s14;s10s12s13s14s15;s10s16;s13s16s17;s17s18;;s14s15;s7s9s14;s7s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;;s26;s27s28s30;s32s33;s30s33;s30s33s34s35;s32s34;;s33s34s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s15s51s56;s53s55s56;s2s51;s4s10s17s56s57s58;s58s60;s15s17s57;s56s58;s17s19s58s60s61s63;s63s64;s19s61s64s65;s65s66;s21s48s62;s62s63s64s68;s54s55s58s61s66;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;;s1;s1s27s29s75;s74s75;s31s75s76s77;s1s38s76;s27s33s49s79;s38s75s76s78s79;s27s29s33s35s40s76s80s81;s77s78s81;s29s31s35s42s81s82s83;s38s40s79s80s82;s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.155">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.42464"
                           xFract="0.00739973"
                           y3="7.79516"
                           yFract="0.98252694"
                           z3="0.05703"
                           zFract="0.00196646"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.47623"
                           xFract="0.01408054"
                           y3="2.89311"
                           yFract="0.36465685"
                           z3="11.14318"
                           zFract="0.38423035"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.9518"
                           xFract="0.01156695"
                           y3="1.0510"
                           yFract="0.13247141"
                           z3="11.05061"
                           zFract="0.38103842"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.93467"
                           xFract="0.34762834"
                           y3="2.5962"
                           yFract="0.32723337"
                           z3="11.92134"
                           zFract="0.41106225"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.25857"
                           xFract="0.31906646"
                           y3="0.82666"
                           yFract="0.10419487"
                           z3="11.90954"
                           zFract="0.41065537"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.33588"
                           xFract="0.6876475"
                           y3="2.16502"
                           yFract="0.27288606"
                           z3="12.7055"
                           zFract="0.43810103"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.60282"
                           xFract="0.65577607"
                           y3="0.35854"
                           yFract="0.04519153"
                           z3="12.67375"
                           zFract="0.43700625"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.09492"
                           xFract="0.99721468"
                           y3="0.0246"
                           yFract="0.00310066"
                           z3="13.62835"
                           zFract="0.46992202"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.98692"
                           xFract="0.31972218"
                           y3="1.7122"
                           yFract="0.21581117"
                           z3="14.20875"
                           zFract="0.48993491"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.4775"
                           xFract="0.32188611"
                           y3="3.51632"
                           yFract="0.44320824"
                           z3="14.05801"
                           zFract="0.48473722"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.36127"
                           xFract="0.64253829"
                           y3="1.41873"
                           yFract="0.17882127"
                           z3="14.95385"
                           zFract="0.51562686"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.08045"
                           xFract="0.66564925"
                           y3="3.29509"
                           yFract="0.4153237"
                           z3="14.90798"
                           zFract="0.51404521"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.67939"
                           xFract="0.95766703"
                           y3="1.13263"
                           yFract="0.14276031"
                           z3="15.96106"
                           zFract="0.55035668"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.4316"
                           xFract="0.98831975"
                           y3="2.97465"
                           yFract="0.37493442"
                           z3="15.81574"
                           zFract="0.54534587"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.96959"
                           xFract="0.29577804"
                           y3="0.70369"
                           yFract="0.08869534"
                           z3="16.52604"
                           zFract="0.56983788"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.67663"
                           xFract="0.2781641"
                           y3="2.96906"
                           yFract="0.37422983"
                           z3="16.38857"
                           zFract="0.56509775"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.6321"
                           xFract="0.0168057"
                           y3="1.83224"
                           yFract="0.2309414"
                           z3="13.47653"
                           zFract="0.46468708"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.74814"
                           xFract="0.02885336"
                           y3="1.85488"
                           yFract="0.23379502"
                           z3="0.1461"
                           zFract="0.0050377"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.63069"
                           xFract="0.34423495"
                           y3="3.4823"
                           yFract="0.43892025"
                           z3="0.75737"
                           zFract="0.02611504"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1136"
                           xFract="0.35003312"
                           y3="1.56675"
                           yFract="0.19747819"
                           z3="0.71864"
                           zFract="0.02477958"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.00868"
                           xFract="0.66312436"
                           y3="3.23223"
                           yFract="0.40740062"
                           z3="1.42964"
                           zFract="0.04929572"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.45066"
                           xFract="0.67440604"
                           y3="1.21217"
                           yFract="0.15278579"
                           z3="1.56397"
                           zFract="0.05392758"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.54659"
                           xFract="0.99748192"
                           y3="3.02462"
                           yFract="0.3812328"
                           z3="2.31992"
                           zFract="0.07999365"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.89096"
                           xFract="0.01544571"
                           y3="0.93802"
                           yFract="0.11823105"
                           z3="2.26395"
                           zFract="0.07806374"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.83036"
                           xFract="0.34174332"
                           y3="2.52681"
                           yFract="0.31848723"
                           z3="3.08417"
                           zFract="0.10634592"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.21469"
                           xFract="0.35242437"
                           y3="0.4421"
                           yFract="0.0557237"
                           z3="2.99806"
                           zFract="0.10337674"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.36245"
                           xFract="0.70048086"
                           y3="2.07029"
                           yFract="0.26094598"
                           z3="3.7963"
                           zFract="0.13090102"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.72346"
                           xFract="0.68585938"
                           y3="0.20795"
                           yFract="0.02621068"
                           z3="3.83559"
                           zFract="0.13225579"/>
                     <atom elementType="Cu"
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                           x3="1.73509"
                           xFract="0.03172886"
                           y3="1.81038"
                           yFract="0.2281861"
                           z3="4.6059"
                           zFract="0.15881701"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.70852"
                           xFract="0.04298028"
                           y3="7.78998"
                           yFract="0.98187404"
                           z3="4.44387"
                           zFract="0.15323002"/>
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                           x3="4.20705"
                           xFract="0.36078132"
                           y3="1.57461"
                           yFract="0.19846889"
                           z3="5.15696"
                           zFract="0.17781823"/>
                     <atom elementType="Cu"
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                           xFract="0.35972747"
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                           yFract="0.45135189"
                           z3="5.26633"
                           zFract="0.18158944"/>
                     <atom elementType="Cu"
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                           xFract="0.6882322"
                           y3="1.16975"
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                           z3="5.99757"
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                     <atom elementType="Cu"
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                           x3="8.17666"
                           xFract="0.68437652"
                           y3="3.2272"
                           yFract="0.40676663"
                           z3="6.03654"
                           zFract="0.20814721"/>
                     <atom elementType="Cu"
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                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
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                           xFract="0.61540755"
                           y3="0.52922"
                           yFract="0.06670458"
                           z3="17.04389"
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                     <atom elementType="Cu"
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                           x3="6.89396"
                           xFract="0.59774952"
                           y3="2.51532"
                           yFract="0.31703899"
                           z3="17.09551"
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                     <atom elementType="Cu"
                           id="a49"
                           x3="3.21079"
                           xFract="0.0067467"
                           y3="3.86549"
                           yFract="0.48721874"
                           z3="0.14578"
                           zFract="0.00502667"/>
                     <atom elementType="Cu"
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.72879"
                           xFract="0.99438157"
                           y3="6.95275"
                           yFract="0.87634689"
                           z3="11.01205"
                           zFract="0.37970882"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.16575"
                           xFract="0.99763901"
                           y3="5.00612"
                           yFract="0.6309874"
                           z3="11.10719"
                           zFract="0.38298937"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.11791"
                           xFract="0.3301897"
                           y3="6.6678"
                           yFract="0.84043087"
                           z3="11.92516"
                           zFract="0.41119396"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.4912"
                           xFract="0.33822473"
                           y3="4.59581"
                           yFract="0.57927062"
                           z3="11.83984"
                           zFract="0.40825203"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.51666"
                           xFract="0.6807125"
                           y3="6.12944"
                           yFract="0.77257426"
                           z3="12.6625"
                           zFract="0.43661834"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.76653"
                           xFract="0.65230511"
                           y3="4.2677"
                           yFract="0.53791458"
                           z3="12.71598"
                           zFract="0.4384624"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.22051"
                           xFract="0.9897096"
                           y3="3.92708"
                           yFract="0.49498175"
                           z3="13.41398"
                           zFract="0.46253028"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="6.90926"
                           xFract="0.28977542"
                           y3="5.58831"
                           yFract="0.7043685"
                           z3="14.24489"
                           zFract="0.49118106"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.98809"
                           xFract="0.33756559"
                           y3="7.6604"
                           yFract="0.96554136"
                           z3="14.22306"
                           zFract="0.49042834"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.66329"
                           xFract="0.65861354"
                           y3="5.30344"
                           yFract="0.66846257"
                           z3="14.91502"
                           zFract="0.51428796"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.25866"
                           xFract="0.65186985"
                           y3="7.32424"
                           yFract="0.92317068"
                           z3="14.98225"
                           zFract="0.51660613"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="11.94649"
                           xFract="0.97918149"
                           y3="4.92063"
                           yFract="0.62021197"
                           z3="15.4966"
                           zFract="0.53434154"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="13.43939"
                           xFract="0.96162131"
                           y3="6.9232"
                           yFract="0.87262231"
                           z3="15.73218"
                           zFract="0.54246462"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.27769"
                           xFract="0.28987705"
                           y3="4.81379"
                           yFract="0.60674551"
                           z3="16.51058"
                           zFract="0.5693048"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.88632"
                           xFract="0.31084775"
                           y3="6.57598"
                           yFract="0.82885759"
                           z3="16.28085"
                           zFract="0.56138343"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="12.86914"
                           xFract="0.99551778"
                           y3="5.88863"
                           yFract="0.74222179"
                           z3="13.17503"
                           zFract="0.454291"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5s6;s3s6s7s8;s5s8;s3s6s7;s5s8s9s10;s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s16;s13s16s17;s17s18;;s14s15;s7s9s14;s7s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;;s26;s27s28s30;s32s33;s30s33;s30s33s34s35;s32s34;;s33s34s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s15s51s56;s53s55s56;s2s51;s4s10s17s56s57s58;s58s60;s15s17s57;s56s58;s17s19s58s60s61s63;s63s64;s19s61s64s65;s65s66;s21s48s62;s62s63s64s68;s54s55s58s61s66;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;;s1;s1s27s29s75;s74s75;s31s75s76s77;s1s38s76;s27s33s49s79;s38s75s76s78s79;s27s29s33s35s40s76s80s81;s77s78s81;s29s31s35s42s81s82s83;s38s40s79s80s82;s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.156">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.42405"
                           xFract="0.00719175"
                           y3="7.7965"
                           yFract="0.98269584"
                           z3="0.06123"
                           zFract="0.00211128"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.4739"
                           xFract="0.0136002"
                           y3="2.89502"
                           yFract="0.3648976"
                           z3="11.14657"
                           zFract="0.38434724"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.95459"
                           xFract="0.01238341"
                           y3="1.04632"
                           yFract="0.13188153"
                           z3="11.0472"
                           zFract="0.38092084"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.93869"
                           xFract="0.34768012"
                           y3="2.60061"
                           yFract="0.32778922"
                           z3="11.9243"
                           zFract="0.41116431"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.26564"
                           xFract="0.32052543"
                           y3="0.82085"
                           yFract="0.10346256"
                           z3="11.91856"
                           zFract="0.41096639"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.3379"
                           xFract="0.68807241"
                           y3="2.16328"
                           yFract="0.27266674"
                           z3="12.70716"
                           zFract="0.43815827"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.60622"
                           xFract="0.65666384"
                           y3="0.3539"
                           yFract="0.04460669"
                           z3="12.67756"
                           zFract="0.43713763"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.09801"
                           xFract="0.99740571"
                           y3="0.02649"
                           yFract="0.00333888"
                           z3="13.62051"
                           zFract="0.46965169"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.9825"
                           xFract="0.31912288"
                           y3="1.71273"
                           yFract="0.21587798"
                           z3="14.21239"
                           zFract="0.49006042"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.47562"
                           xFract="0.32161764"
                           y3="3.51668"
                           yFract="0.44325361"
                           z3="14.05783"
                           zFract="0.48473101"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.36471"
                           xFract="0.64294295"
                           y3="1.41893"
                           yFract="0.17884648"
                           z3="14.95302"
                           zFract="0.51559824"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.07809"
                           xFract="0.66509664"
                           y3="3.29768"
                           yFract="0.41565015"
                           z3="14.90674"
                           zFract="0.51400245"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.68233"
                           xFract="0.95869763"
                           y3="1.12601"
                           yFract="0.14192591"
                           z3="15.95448"
                           zFract="0.5501298"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.43351"
                           xFract="0.98914752"
                           y3="2.96878"
                           yFract="0.37419454"
                           z3="15.81053"
                           zFract="0.54516623"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.97071"
                           xFract="0.29629751"
                           y3="0.69991"
                           yFract="0.0882189"
                           z3="16.52863"
                           zFract="0.56992719"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.68814"
                           xFract="0.28000199"
                           y3="2.96493"
                           yFract="0.37370928"
                           z3="16.39229"
                           zFract="0.56522602"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.64593"
                           xFract="0.01808713"
                           y3="1.83647"
                           yFract="0.23147456"
                           z3="13.48047"
                           zFract="0.46482294"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.75256"
                           xFract="0.02936392"
                           y3="1.85523"
                           yFract="0.23383913"
                           z3="0.15228"
                           zFract="0.0052508"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.63302"
                           xFract="0.34431296"
                           y3="3.48438"
                           yFract="0.43918242"
                           z3="0.75736"
                           zFract="0.02611469"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1135"
                           xFract="0.35040394"
                           y3="1.56295"
                           yFract="0.19699923"
                           z3="0.71152"
                           zFract="0.02453407"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.01163"
                           xFract="0.66331323"
                           y3="3.23397"
                           yFract="0.40761994"
                           z3="1.43232"
                           zFract="0.04938813"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.45412"
                           xFract="0.67442395"
                           y3="1.21623"
                           yFract="0.15329753"
                           z3="1.56956"
                           zFract="0.05412033"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.5481"
                           xFract="0.99690811"
                           y3="3.03216"
                           yFract="0.38218316"
                           z3="2.32141"
                           zFract="0.08004503"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.88811"
                           xFract="0.01508567"
                           y3="0.9381"
                           yFract="0.11824113"
                           z3="2.27039"
                           zFract="0.0782858"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.83657"
                           xFract="0.3424941"
                           y3="2.52697"
                           yFract="0.31850739"
                           z3="3.07347"
                           zFract="0.10597697"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.21253"
                           xFract="0.35242584"
                           y3="0.43944"
                           yFract="0.05538843"
                           z3="2.98047"
                           zFract="0.10277022"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.36125"
                           xFract="0.6997095"
                           y3="2.07647"
                           yFract="0.26172493"
                           z3="3.78685"
                           zFract="0.13057518"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.72955"
                           xFract="0.68626864"
                           y3="0.21135"
                           yFract="0.02663923"
                           z3="3.83046"
                           zFract="0.1320789"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.72946"
                           xFract="0.03114954"
                           y3="1.80923"
                           yFract="0.22804115"
                           z3="4.60621"
                           zFract="0.1588277"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.70814"
                           xFract="0.04197138"
                           y3="7.79952"
                           yFract="0.98307649"
                           z3="4.44432"
                           zFract="0.15324554"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.20781"
                           xFract="0.36136322"
                           y3="1.56977"
                           yFract="0.19785884"
                           z3="5.15934"
                           zFract="0.17790029"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.83026"
                           xFract="0.35899031"
                           y3="3.58039"
                           yFract="0.45128383"
                           z3="5.26996"
                           zFract="0.18171461"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.52467"
                           xFract="0.68759755"
                           y3="1.17199"
                           yFract="0.14772137"
                           z3="5.99057"
                           zFract="0.20656211"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.17739"
                           xFract="0.68373058"
                           y3="3.2345"
                           yFract="0.40768674"
                           z3="6.03358"
                           zFract="0.20804515"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.41625"
                           xFract="0.61494809"
                           y3="0.53494"
                           yFract="0.06742555"
                           z3="17.04095"
                           zFract="0.5875926"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.89021"
                           xFract="0.59803763"
                           y3="2.50787"
                           yFract="0.31609997"
                           z3="17.09755"
                           zFract="0.58954424"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.2075"
                           xFract="0.00594109"
                           y3="3.86945"
                           yFract="0.48771788"
                           z3="0.1470"
                           zFract="0.00506874"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.72891"
                           xFract="0.99463335"
                           y3="6.9504"
                           yFract="0.87605068"
                           z3="11.01092"
                           zFract="0.37966986"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.17013"
                           xFract="0.99817387"
                           y3="5.00618"
                           yFract="0.63099497"
                           z3="11.11211"
                           zFract="0.38315901"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.11647"
                           xFract="0.33002699"
                           y3="6.66765"
                           yFract="0.84041197"
                           z3="11.91926"
                           zFract="0.41099052"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.49421"
                           xFract="0.33809934"
                           y3="4.60074"
                           yFract="0.57989201"
                           z3="11.84082"
                           zFract="0.40828582"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.51462"
                           xFract="0.68029419"
                           y3="6.13109"
                           yFract="0.77278223"
                           z3="12.66075"
                           zFract="0.436558"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.77276"
                           xFract="0.65262174"
                           y3="4.27219"
                           yFract="0.53848052"
                           z3="12.71947"
                           zFract="0.43858273"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.22407"
                           xFract="0.99024403"
                           y3="3.92614"
                           yFract="0.49486326"
                           z3="13.42158"
                           zFract="0.46279234"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="6.90936"
                           xFract="0.28876228"
                           y3="5.59848"
                           yFract="0.70565036"
                           z3="14.23499"
                           zFract="0.4908397"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.9933"
                           xFract="0.33804465"
                           y3="7.66203"
                           yFract="0.96574681"
                           z3="14.22988"
                           zFract="0.4906635"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.67208"
                           xFract="0.65941573"
                           y3="5.30625"
                           yFract="0.66881675"
                           z3="14.92295"
                           zFract="0.51456139"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a74 a77" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a79" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5s6;s3s6s7s8;s5s8;s3s6s7;s5s8s9s10;s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s16;s13s16s17;s17s18;;s14s15;s7s9s14;s7s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;;s26;s27s28s30;s28s32s33;s30s33;s30s33s34s35;s32s34;;s33s34s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s15s51s56;s53s55s56;s2s51;s4s10s17s56s57s58;s58s60;s15s17s57;s56s58;s17s19s58s60s61s63;s63s64;s19s61s64s65;s65s66;s21s48s62;s62s63s64s68;s54s55s58s61s66;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;;s1;s1s27s29s75;s74s75;s31s75s76s77;s1s38s76;s27s33s49s79;s38s75s76s78s79;s27s29s33s35s40s76s79s80s81;s77s78s81;s29s31s35s42s81s82s83;s38s40s79s80s82;s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.157">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.42372"
                           xFract="0.0070058"
                           y3="7.79794"
                           yFract="0.98287734"
                           z3="0.06622"
                           zFract="0.00228335"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.47142"
                           xFract="0.01293395"
                           y3="2.89859"
                           yFract="0.36534757"
                           z3="11.14979"
                           zFract="0.38445827"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.95602"
                           xFract="0.01308334"
                           y3="1.04113"
                           yFract="0.13122736"
                           z3="11.04454"
                           zFract="0.38082912"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.9423"
                           xFract="0.34763992"
                           y3="2.60543"
                           yFract="0.32839674"
                           z3="11.92636"
                           zFract="0.41123534"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.27279"
                           xFract="0.32216167"
                           y3="0.81338"
                           yFract="0.10252102"
                           z3="11.92745"
                           zFract="0.41127293"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.33979"
                           xFract="0.68840464"
                           y3="2.1623"
                           yFract="0.27254322"
                           z3="12.70831"
                           zFract="0.43819792"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.60982"
                           xFract="0.65763075"
                           y3="0.34872"
                           yFract="0.04395379"
                           z3="12.6814"
                           zFract="0.43727003"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.10079"
                           xFract="0.99761996"
                           y3="0.02777"
                           yFract="0.00350022"
                           z3="13.61253"
                           zFract="0.46937653"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.97797"
                           xFract="0.31857756"
                           y3="1.71259"
                           yFract="0.21586033"
                           z3="14.21624"
                           zFract="0.49019318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.47508"
                           xFract="0.32137651"
                           y3="3.51841"
                           yFract="0.44347167"
                           z3="14.05792"
                           zFract="0.48473411"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.36837"
                           xFract="0.64343024"
                           y3="1.41858"
                           yFract="0.17880237"
                           z3="14.95207"
                           zFract="0.51556549"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.07541"
                           xFract="0.66448938"
                           y3="3.30042"
                           yFract="0.41599551"
                           z3="14.90563"
                           zFract="0.51396418"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.68529"
                           xFract="0.95977406"
                           y3="1.11896"
                           yFract="0.1410373"
                           z3="15.94776"
                           zFract="0.54989808"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.43469"
                           xFract="0.98984582"
                           y3="2.9633"
                           yFract="0.37350383"
                           z3="15.80518"
                           zFract="0.54498175"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.97221"
                           xFract="0.29685786"
                           y3="0.69619"
                           yFract="0.08775002"
                           z3="16.53086"
                           zFract="0.57000408"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.69923"
                           xFract="0.28194129"
                           y3="2.95928"
                           yFract="0.37299713"
                           z3="16.39625"
                           zFract="0.56536256"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.65873"
                           xFract="0.01914052"
                           y3="1.8417"
                           yFract="0.23213377"
                           z3="13.48421"
                           zFract="0.4649519"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.75634"
                           xFract="0.02979242"
                           y3="1.85561"
                           yFract="0.23388703"
                           z3="0.15853"
                           zFract="0.00546631"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.63535"
                           xFract="0.34436274"
                           y3="3.48674"
                           yFract="0.43947988"
                           z3="0.75734"
                           zFract="0.026114"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11306"
                           xFract="0.35072672"
                           y3="1.55921"
                           yFract="0.19652782"
                           z3="0.70497"
                           zFract="0.02430822"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.01544"
                           xFract="0.66364964"
                           y3="3.2353"
                           yFract="0.40778758"
                           z3="1.43497"
                           zFract="0.0494795"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.45777"
                           xFract="0.67447238"
                           y3="1.22022"
                           yFract="0.15380044"
                           z3="1.57477"
                           zFract="0.05429998"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.54924"
                           xFract="0.99638943"
                           y3="3.0387"
                           yFract="0.38300748"
                           z3="2.32259"
                           zFract="0.08008572"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.88498"
                           xFract="0.01470316"
                           y3="0.93806"
                           yFract="0.11823609"
                           z3="2.27634"
                           zFract="0.07849096"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.84318"
                           xFract="0.34331647"
                           y3="2.52691"
                           yFract="0.31849983"
                           z3="3.06211"
                           zFract="0.10558526"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.21089"
                           xFract="0.35236447"
                           y3="0.43804"
                           yFract="0.05521197"
                           z3="2.96302"
                           zFract="0.10216852"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.36018"
                           xFract="0.69889673"
                           y3="2.08322"
                           yFract="0.26257572"
                           z3="3.77762"
                           zFract="0.13025691"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.73543"
                           xFract="0.68670641"
                           y3="0.21421"
                           yFract="0.02699971"
                           z3="3.8251"
                           zFract="0.13189408"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.72417"
                           xFract="0.03049523"
                           y3="1.80924"
                           yFract="0.22804241"
                           z3="4.60523"
                           zFract="0.15879391"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.70664"
                           xFract="0.04085947"
                           y3="7.80871"
                           yFract="0.98423483"
                           z3="4.44496"
                           zFract="0.15326761"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.20772"
                           xFract="0.3618351"
                           y3="1.56498"
                           yFract="0.19725509"
                           z3="5.16249"
                           zFract="0.17800891"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.82362"
                           xFract="0.35829936"
                           y3="3.57911"
                           yFract="0.45112249"
                           z3="5.2732"
                           zFract="0.18182632"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.5213"
                           xFract="0.68688794"
                           y3="1.1749"
                           yFract="0.14808816"
                           z3="5.98341"
                           zFract="0.20631523"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.1773"
                           xFract="0.68304388"
                           y3="3.2412"
                           yFract="0.40853123"
                           z3="6.02991"
                           zFract="0.2079186"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.41695"
                           xFract="0.61447894"
                           y3="0.54045"
                           yFract="0.06812005"
                           z3="17.03814"
                           zFract="0.58749571"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.88747"
                           xFract="0.59842929"
                           y3="2.50063"
                           yFract="0.31518742"
                           z3="17.09957"
                           zFract="0.58961389"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.20451"
                           xFract="0.00519572"
                           y3="3.87318"
                           yFract="0.48818802"
                           z3="0.14797"
                           zFract="0.00510218"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.72964"
                           xFract="0.99491812"
                           y3="6.94847"
                           yFract="0.87580742"
                           z3="11.01078"
                           zFract="0.37966503"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.17394"
                           xFract="0.99873616"
                           y3="5.00527"
                           yFract="0.63088027"
                           z3="11.11632"
                           zFract="0.38330418"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.11484"
                           xFract="0.3298509"
                           y3="6.6674"
                           yFract="0.84038046"
                           z3="11.91368"
                           zFract="0.41079812"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.4971"
                           xFract="0.33795913"
                           y3="4.60567"
                           yFract="0.5805134"
                           z3="11.84193"
                           zFract="0.40832409"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.51199"
                           xFract="0.67969512"
                           y3="6.13381"
                           yFract="0.77312506"
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                     <bond atomRefs2="a69 a95" order="S"/>
                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
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                     <bond atomRefs2="a74 a77" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5s6;s3s6s7s8;s5s8;s3s6s7;s5s8s9s10;s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s16;s13s16s17;s17s18;;s14s15;s6s7s9s14;s7s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;;s26;s27s28s30;s28s32s33;s30s33;s30s33s34s35;s32s34;;s33s34s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s15s51s56;s53s55s56;s2s51;s4s10s17s56s57s58;s19s58s60;s15s17s57;s56s58;s17s19s58s60s61s63;s63s64;s19s61s64s65;s65s66;s21s48s62;s62s63s64s68;s54s55s58s61s66;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;;s1;s1s27s29s75;s74s75;s31s75s76s77;s1s38;s27s33s49s79;s38s75s76s78s79;s27s29s33s35s40s76s79s80s81;s77s78s81;s29s31s35s42s81s82s83;s38s40s79s80s82;s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.158">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.42366"
                           xFract="0.00684108"
                           y3="7.7995"
                           yFract="0.98307397"
                           z3="0.07198"
                           zFract="0.00248196"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.46884"
                           xFract="0.01210006"
                           y3="2.9037"
                           yFract="0.36599165"
                           z3="11.15288"
                           zFract="0.38456481"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.95614"
                           xFract="0.01366687"
                           y3="1.03549"
                           yFract="0.13051648"
                           z3="11.04266"
                           zFract="0.38076429"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.94552"
                           xFract="0.34751828"
                           y3="2.61058"
                           yFract="0.32904587"
                           z3="11.92753"
                           zFract="0.41127568"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.27999"
                           xFract="0.32395734"
                           y3="0.80439"
                           yFract="0.10138789"
                           z3="11.93614"
                           zFract="0.41157257"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.34159"
                           xFract="0.68865012"
                           y3="2.16207"
                           yFract="0.27251423"
                           z3="12.70895"
                           zFract="0.43821999"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.61361"
                           xFract="0.65866751"
                           y3="0.34308"
                           yFract="0.0432429"
                           z3="12.68524"
                           zFract="0.43740244"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.1033"
                           xFract="0.99785734"
                           y3="0.02849"
                           yFract="0.00359097"
                           z3="13.60437"
                           zFract="0.46909516"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.97345"
                           xFract="0.31809801"
                           y3="1.71181"
                           yFract="0.21576202"
                           z3="14.22031"
                           zFract="0.49033352"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.47588"
                           xFract="0.32116675"
                           y3="3.52147"
                           yFract="0.44385736"
                           z3="14.05831"
                           zFract="0.48474756"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.37221"
                           xFract="0.6439932"
                           y3="1.4177"
                           yFract="0.17869145"
                           z3="14.95098"
                           zFract="0.5155279"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.07244"
                           xFract="0.66383018"
                           y3="3.30332"
                           yFract="0.41636104"
                           z3="14.90467"
                           zFract="0.51393108"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.68825"
                           xFract="0.96088982"
                           y3="1.11152"
                           yFract="0.14009954"
                           z3="15.94089"
                           zFract="0.5496612"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.4352"
                           xFract="0.99042004"
                           y3="2.95823"
                           yFract="0.37286479"
                           z3="15.79972"
                           zFract="0.54479349"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.97406"
                           xFract="0.29745336"
                           y3="0.69255"
                           yFract="0.08729122"
                           z3="16.53274"
                           zFract="0.5700689"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.70977"
                           xFract="0.28395786"
                           y3="2.95219"
                           yFract="0.37210349"
                           z3="16.40039"
                           zFract="0.56550532"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.67042"
                           xFract="0.01996104"
                           y3="1.84788"
                           yFract="0.23291272"
                           z3="13.4877"
                           zFract="0.46507224"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.75948"
                           xFract="0.03013785"
                           y3="1.85603"
                           yFract="0.23393997"
                           z3="0.16487"
                           zFract="0.00568492"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.63763"
                           xFract="0.34437407"
                           y3="3.48942"
                           yFract="0.43981768"
                           z3="0.75733"
                           zFract="0.02611366"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11236"
                           xFract="0.35100933"
                           y3="1.55555"
                           yFract="0.19606651"
                           z3="0.69897"
                           zFract="0.02410133"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.02006"
                           xFract="0.66412339"
                           y3="3.23626"
                           yFract="0.40790858"
                           z3="1.4376"
                           zFract="0.04957019"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.46156"
                           xFract="0.67454818"
                           y3="1.22411"
                           yFract="0.15429075"
                           z3="1.57956"
                           zFract="0.05446514"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.55004"
                           xFract="0.99593162"
                           y3="3.04422"
                           yFract="0.38370324"
                           z3="2.32346"
                           zFract="0.08011572"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.88159"
                           xFract="0.01429863"
                           y3="0.93792"
                           yFract="0.11821844"
                           z3="2.28176"
                           zFract="0.07867785"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.85009"
                           xFract="0.34419302"
                           y3="2.52668"
                           yFract="0.31847084"
                           z3="3.05022"
                           zFract="0.10517528"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.20972"
                           xFract="0.35223208"
                           y3="0.43792"
                           yFract="0.05519684"
                           z3="2.94587"
                           zFract="0.10157717"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.35921"
                           xFract="0.69803681"
                           y3="2.09056"
                           yFract="0.26350088"
                           z3="3.76867"
                           zFract="0.12994831"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.74101"
                           xFract="0.68715755"
                           y3="0.21657"
                           yFract="0.02729718"
                           z3="3.8196"
                           zFract="0.13170444"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.71927"
                           xFract="0.02977616"
                           y3="1.81037"
                           yFract="0.22818484"
                           z3="4.60298"
                           zFract="0.15871633"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.70401"
                           xFract="0.03964632"
                           y3="7.81752"
                           yFract="0.98534527"
                           z3="4.4458"
                           zFract="0.15329657"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.20679"
                           xFract="0.36219518"
                           y3="1.56027"
                           yFract="0.19666143"
                           z3="5.16628"
                           zFract="0.17813959"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.81677"
                           xFract="0.35765003"
                           y3="3.57716"
                           yFract="0.45087671"
                           z3="5.27601"
                           zFract="0.18192322"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.51791"
                           xFract="0.68611334"
                           y3="1.17843"
                           yFract="0.14853309"
                           z3="5.97613"
                           zFract="0.2060642"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.17639"
                           xFract="0.68232144"
                           y3="3.24725"
                           yFract="0.40929379"
                           z3="6.02556"
                           zFract="0.20776861"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.41742"
                           xFract="0.61400861"
                           y3="0.54569"
                           yFract="0.06878052"
                           z3="17.03546"
                           zFract="0.5874033"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.88587"
                           xFract="0.59893552"
                           y3="2.49365"
                           yFract="0.31430764"
                           z3="17.10159"
                           zFract="0.58968354"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.20185"
                           xFract="0.00451228"
                           y3="3.8767"
                           yFract="0.48863169"
                           z3="0.14873"
                           zFract="0.00512839"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a82" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5s6;s3s6s7s8;s5s8;s3s6s7;s5s8s9s10;s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s16;s13s16s17;s17s18;;s14s15s16;s6s7s9s14;s7s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s26;s27s28s30;s28s32s33;s29s30s33;s30s33s34s35;s32s34;;s33s34s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s15s51s56;s53s55s56;s2s51;s4s10s17s56s57s58;s19s58s60;s15s17s57;s56s58;s17s19s58s60s61s63;s63s64;s19s61s64s65;s65s66;s21s48s62;s62s63s64s68;s54s55s58s61s66;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;;s1;s1s27s29s75;s74s75;s29s31s75s76s77;s1s38;s27s33s49s79;s38s75s76s78s79;s27s29s33s35s40s76s79s80s81;s77s78s81;s29s31s35s42s81s82s83;s38s40s79s80s82;s33s37s39s40s44s80s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.159">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.42385"
                           xFract="0.00669616"
                           y3="7.80117"
                           yFract="0.98328446"
                           z3="0.07851"
                           zFract="0.00270712"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.46618"
                           xFract="0.01111916"
                           y3="2.91017"
                           yFract="0.36680715"
                           z3="11.15586"
                           zFract="0.38466757"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.95504"
                           xFract="0.01413805"
                           y3="1.02947"
                           yFract="0.1297577"
                           z3="11.04157"
                           zFract="0.38072671"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.94831"
                           xFract="0.34731833"
                           y3="2.61598"
                           yFract="0.3297265"
                           z3="11.92786"
                           zFract="0.41128706"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.28719"
                           xFract="0.32589318"
                           y3="0.79401"
                           yFract="0.10007956"
                           z3="11.94459"
                           zFract="0.41186393"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.34331"
                           xFract="0.68880708"
                           y3="2.16262"
                           yFract="0.27258355"
                           z3="12.70908"
                           zFract="0.43822447"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.61759"
                           xFract="0.65976705"
                           y3="0.33705"
                           yFract="0.04248286"
                           z3="12.68906"
                           zFract="0.43753416"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.10558"
                           xFract="0.99811572"
                           y3="0.02872"
                           yFract="0.00361996"
                           z3="13.59603"
                           zFract="0.46880759"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.9691"
                           xFract="0.31769995"
                           y3="1.71043"
                           yFract="0.21558808"
                           z3="14.22463"
                           zFract="0.49048247"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.47798"
                           xFract="0.32098847"
                           y3="3.52581"
                           yFract="0.44440439"
                           z3="14.05902"
                           zFract="0.48477204"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.37621"
                           xFract="0.64462835"
                           y3="1.4163"
                           yFract="0.17851499"
                           z3="14.94973"
                           zFract="0.5154848"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.06921"
                           xFract="0.66312374"
                           y3="3.30637"
                           yFract="0.41674547"
                           z3="14.90389"
                           zFract="0.51390418"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.69121"
                           xFract="0.96204289"
                           y3="1.10371"
                           yFract="0.13911514"
                           z3="15.93385"
                           zFract="0.54941845"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.43514"
                           xFract="0.9908805"
                           y3="2.95359"
                           yFract="0.37227995"
                           z3="15.79417"
                           zFract="0.54460212"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.97626"
                           xFract="0.298081"
                           y3="0.68902"
                           yFract="0.08684629"
                           z3="16.5343"
                           zFract="0.57012269"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.71964"
                           xFract="0.28602378"
                           y3="2.94379"
                           yFract="0.37104472"
                           z3="16.40463"
                           zFract="0.56565152"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.6809"
                           xFract="0.02054339"
                           y3="1.85494"
                           yFract="0.23380258"
                           z3="13.49093"
                           zFract="0.46518361"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.76197"
                           xFract="0.03039998"
                           y3="1.85648"
                           yFract="0.23399669"
                           z3="0.1713"
                           zFract="0.00590663"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.63986"
                           xFract="0.34434596"
                           y3="3.49243"
                           yFract="0.44019707"
                           z3="0.75736"
                           zFract="0.02611469"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11145"
                           xFract="0.3512539"
                           y3="1.55201"
                           yFract="0.19562031"
                           z3="0.69348"
                           zFract="0.02391203"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.02545"
                           xFract="0.66472551"
                           y3="3.23689"
                           yFract="0.40798799"
                           z3="1.4402"
                           zFract="0.04965984"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.46547"
                           xFract="0.67465091"
                           y3="1.22788"
                           yFract="0.15476593"
                           z3="1.58385"
                           zFract="0.05461307"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.55053"
                           xFract="0.99553838"
                           y3="3.04872"
                           yFract="0.38427044"
                           z3="2.32402"
                           zFract="0.08013503"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.87797"
                           xFract="0.01387476"
                           y3="0.93769"
                           yFract="0.11818945"
                           z3="2.28662"
                           zFract="0.07884543"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.85723"
                           xFract="0.34511209"
                           y3="2.52631"
                           yFract="0.31842421"
                           z3="3.03794"
                           zFract="0.10475185"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.20901"
                           xFract="0.35202541"
                           y3="0.4391"
                           yFract="0.05534557"
                           z3="2.92916"
                           zFract="0.10100099"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.35834"
                           xFract="0.69712673"
                           y3="2.09852"
                           yFract="0.26450418"
                           z3="3.76004"
                           zFract="0.12965073"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.74622"
                           xFract="0.68760636"
                           y3="0.2185"
                           yFract="0.02754044"
                           z3="3.81399"
                           zFract="0.131511"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.7148"
                           xFract="0.02899926"
                           y3="1.8126"
                           yFract="0.22846591"
                           z3="4.59949"
                           zFract="0.15859599"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.70026"
                           xFract="0.03833217"
                           y3="7.82596"
                           yFract="0.98640907"
                           z3="4.44687"
                           zFract="0.15333346"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.20501"
                           xFract="0.36243818"
                           y3="1.55568"
                           yFract="0.19608289"
                           z3="5.17056"
                           zFract="0.17828717"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.80974"
                           xFract="0.35703999"
                           y3="3.5746"
                           yFract="0.45055404"
                           z3="5.27834"
                           zFract="0.18200356"/>
                     <atom elementType="Cu"
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                           x3="6.51458"
                           xFract="0.68528565"
                           y3="1.18256"
                           yFract="0.14905365"
                           z3="5.96879"
                           zFract="0.20581111"/>
                     <atom elementType="Cu"
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                           x3="8.17465"
                           xFract="0.68156306"
                           y3="3.25264"
                           yFract="0.40997317"
                           z3="6.0206"
                           zFract="0.20759758"/>
                     <atom elementType="Cu"
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                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
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                     <bond atomRefs2="a81 a82" order="S"/>
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                     <bond atomRefs2="a81 a84" order="S"/>
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                     <bond atomRefs2="a83 a90" order="S"/>
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                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
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                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
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                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.160">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.4243"
                           xFract="0.00657325"
                           y3="7.80294"
                           yFract="0.98350756"
                           z3="0.08579"
                           zFract="0.00295814"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.46348"
                           xFract="0.01001131"
                           y3="2.91785"
                           yFract="0.36777516"
                           z3="11.15876"
                           zFract="0.38476756"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.95279"
                           xFract="0.01449947"
                           y3="1.02313"
                           yFract="0.12895858"
                           z3="11.04128"
                           zFract="0.38071671"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.95069"
                           xFract="0.34704758"
                           y3="2.62158"
                           yFract="0.33043234"
                           z3="11.92735"
                           zFract="0.41126948"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.29436"
                           xFract="0.32795136"
                           y3="0.78238"
                           yFract="0.09861368"
                           z3="11.95273"
                           zFract="0.41214461"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.34498"
                           xFract="0.68888022"
                           y3="2.16394"
                           yFract="0.27274993"
                           z3="12.70871"
                           zFract="0.43821172"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.62176"
                           xFract="0.66092032"
                           y3="0.33072"
                           yFract="0.04168501"
                           z3="12.69284"
                           zFract="0.4376645"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.10768"
                           xFract="0.99839523"
                           y3="0.02852"
                           yFract="0.00359475"
                           z3="13.58748"
                           zFract="0.46851277"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.96504"
                           xFract="0.31739216"
                           y3="1.70851"
                           yFract="0.21534607"
                           z3="14.22919"
                           zFract="0.49063971"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.48135"
                           xFract="0.32084502"
                           y3="3.53136"
                           yFract="0.44510393"
                           z3="14.06009"
                           zFract="0.48480894"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.38037"
                           xFract="0.64533167"
                           y3="1.41442"
                           yFract="0.17827803"
                           z3="14.94828"
                           zFract="0.5154348"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.06575"
                           xFract="0.66237377"
                           y3="3.30957"
                           yFract="0.41714881"
                           z3="14.90331"
                           zFract="0.51388418"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.69415"
                           xFract="0.96322777"
                           y3="1.09556"
                           yFract="0.13808789"
                           z3="15.92665"
                           zFract="0.54917019"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.43457"
                           xFract="0.99123059"
                           y3="2.94942"
                           yFract="0.37175435"
                           z3="15.78855"
                           zFract="0.54440833"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.97877"
                           xFract="0.29873079"
                           y3="0.68565"
                           yFract="0.08642152"
                           z3="16.53553"
                           zFract="0.57016511"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.72871"
                           xFract="0.28811392"
                           y3="2.93417"
                           yFract="0.36983219"
                           z3="16.40889"
                           zFract="0.56579841"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.69011"
                           xFract="0.02088521"
                           y3="1.86283"
                           yFract="0.23479706"
                           z3="13.49387"
                           zFract="0.46528498"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.76381"
                           xFract="0.0305768"
                           y3="1.85698"
                           yFract="0.23405971"
                           z3="0.17782"
                           zFract="0.00613145"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.6420"
                           xFract="0.34426942"
                           y3="3.49581"
                           yFract="0.44062309"
                           z3="0.75742"
                           zFract="0.02611676"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1104"
                           xFract="0.35146505"
                           y3="1.54863"
                           yFract="0.19519429"
                           z3="0.68849"
                           zFract="0.02373997"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.03155"
                           xFract="0.66544557"
                           y3="3.23722"
                           yFract="0.40802958"
                           z3="1.4428"
                           zFract="0.04974949"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.4695"
                           xFract="0.67478358"
                           y3="1.2315"
                           yFract="0.15522221"
                           z3="1.5876"
                           zFract="0.05474237"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.55072"
                           xFract="0.99521397"
                           y3="3.05217"
                           yFract="0.38470529"
                           z3="2.32427"
                           zFract="0.08014365"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.87413"
                           xFract="0.01343078"
                           y3="0.93739"
                           yFract="0.11815164"
                           z3="2.29089"
                           zFract="0.07899266"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.86448"
                           xFract="0.34605484"
                           y3="2.52584"
                           yFract="0.31836497"
                           z3="3.02537"
                           zFract="0.10431842"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.20872"
                           xFract="0.3517365"
                           y3="0.44161"
                           yFract="0.05566194"
                           z3="2.91304"
                           zFract="0.10044515"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.35755"
                           xFract="0.69615997"
                           y3="2.10714"
                           yFract="0.26559068"
                           z3="3.75178"
                           zFract="0.12936592"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.75097"
                           xFract="0.68803769"
                           y3="0.22004"
                           yFract="0.02773455"
                           z3="3.80834"
                           zFract="0.13131618"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.71077"
                           xFract="0.02817184"
                           y3="1.81587"
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                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
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                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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               </molecule>
               <molecule id="calculation.position.161">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.42502"
                           xFract="0.00647058"
                           y3="7.80484"
                           yFract="0.98374704"
                           z3="0.09383"
                           zFract="0.00323537"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.46074"
                           xFract="0.00879365"
                           y3="2.92657"
                           yFract="0.36887426"
                           z3="11.16161"
                           zFract="0.38486583"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.94947"
                           xFract="0.01475396"
                           y3="1.01654"
                           yFract="0.12812796"
                           z3="11.0418"
                           zFract="0.38073464"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.95263"
                           xFract="0.3467114"
                           y3="2.62729"
                           yFract="0.33115205"
                           z3="11.92607"
                           zFract="0.41122534"/>
                     <atom elementType="Cu"
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                           x3="3.30142"
                           xFract="0.33010485"
                           y3="0.76967"
                           yFract="0.09701167"
                           z3="11.96052"
                           zFract="0.41241322"/>
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                           x3="7.34661"
                           xFract="0.68887077"
                           y3="2.16603"
                           yFract="0.27301336"
                           z3="12.70783"
                           zFract="0.43818137"/>
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                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.62612"
                           xFract="0.66212024"
                           y3="0.32416"
                           yFract="0.04085816"
                           z3="12.69656"
                           zFract="0.43779277"/>
                     <atom elementType="Cu"
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                           xFract="0.99869229"
                           y3="0.02795"
                           yFract="0.00352291"
                           z3="13.57869"
                           zFract="0.46820968"/>
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                           xFract="0.31718889"
                           y3="1.70608"
                           yFract="0.21503979"
                           z3="14.23401"
                           zFract="0.49080591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.48594"
                           xFract="0.32073729"
                           y3="3.53805"
                           yFract="0.44594716"
                           z3="14.06151"
                           zFract="0.4848579"/>
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                           id="a16"
                           x3="6.38465"
                           xFract="0.6460972"
                           y3="1.41207"
                           yFract="0.17798183"
                           z3="14.94661"
                           zFract="0.51537722"/>
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                           id="a17"
                           x3="8.06207"
                           xFract="0.66157949"
                           y3="3.31294"
                           yFract="0.41757357"
                           z3="14.90295"
                           zFract="0.51387177"/>
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                           x3="8.69709"
                           xFract="0.96444391"
                           y3="1.0871"
                           yFract="0.13702157"
                           z3="15.91925"
                           zFract="0.54891503"/>
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                           id="a19"
                           x3="10.43356"
                           xFract="0.99147592"
                           y3="2.94575"
                           yFract="0.37129177"
                           z3="15.7829"
                           zFract="0.54421351"/>
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                           x3="2.98158"
                           xFract="0.29939847"
                           y3="0.68247"
                           yFract="0.08602071"
                           z3="16.53646"
                           zFract="0.57019717"/>
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                           xFract="0.29020159"
                           y3="2.92346"
                           yFract="0.36848226"
                           z3="16.4131"
                           zFract="0.56594357"/>
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                           xFract="0.02098569"
                           y3="1.87146"
                           yFract="0.23588481"
                           z3="13.49646"
                           zFract="0.46537429"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           x3="1.76498"
                           xFract="0.03066684"
                           y3="1.85752"
                           yFract="0.23412777"
                           z3="0.18441"
                           zFract="0.00635868"/>
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                           id="a27"
                           x3="5.64404"
                           xFract="0.34414222"
                           y3="3.49957"
                           yFract="0.44109702"
                           z3="0.75753"
                           zFract="0.02612055"/>
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                           id="a28"
                           x3="4.10928"
                           xFract="0.3516484"
                           y3="1.54544"
                           yFract="0.19479221"
                           z3="0.68397"
                           zFract="0.02358411"/>
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                           id="a29"
                           x3="8.03831"
                           xFract="0.66627435"
                           y3="3.23728"
                           yFract="0.40803714"
                           z3="1.44538"
                           zFract="0.04983845"/>
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                           id="a30"
                           x3="6.47361"
                           xFract="0.67494126"
                           y3="1.23497"
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                     <bond atomRefs2="a95 a96" order="S"/>
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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               <molecule id="calculation.position.162">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
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                           xFract="0.00638591"
                           y3="7.80688"
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                           z3="0.10261"
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                           y3="3.63632"
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                           z3="9.60943"
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                           yFract="0.20833303"
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                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
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                           y3="1.3223"
                           yFract="0.16666693"
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                           xFract="0.00748804"
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                           xFract="0.01490457"
                           y3="1.00978"
                           yFract="0.12727591"
                           z3="11.04312"
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                           xFract="0.34631606"
                           y3="2.63306"
                           yFract="0.33187932"
                           z3="11.92405"
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                           y3="0.75602"
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                           z3="11.9679"
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                           z3="8.87024"
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                           z3="14.23906"
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                           z3="14.9447"
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                           xFract="0.66074539"
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                           yFract="0.41801724"
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                           y3="2.94259"
                           yFract="0.37089347"
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                           xFract="0.0000"
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                     <atomArray count="96" elementType="Cu"/>
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                           z3="14.94254"
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                           xFract="0.65987617"
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                           yFract="0.41847856"
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                           yFract="0.13478934"
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                           xFract="0.99167074"
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                           yFract="0.37056198"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           xFract="0.6666669"
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                           z3="0.19776"
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                           xFract="0.34372852"
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                           yFract="0.31048853"
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                           zFract="0.59004697"/>
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                           xFract="0.00206416"
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                           yFract="0.49055259"
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                           xFract="0.33333404"
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                           z3="9.60943"
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                           xFract="0.33693051"
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                           yFract="0.09157165"
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                           yFract="0.27437841"
                           z3="12.7023"
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                           xFract="-0.00000002"
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                           yFract="0.25000039"
                           z3="8.87024"
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                           xFract="0.66590381"
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                           yFract="0.03832848"
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                           yFract="0.00310823"
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                           yFract="0.21381339"
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                           xFract="0.32063346"
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                           yFract="0.44922302"
                           z3="14.06803"
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                           xFract="0.64870897"
                           y3="1.40258"
                           yFract="0.17678568"
                           z3="14.94012"
                           zFract="0.51515344"/>
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                           xFract="0.65897308"
                           y3="3.32392"
                           yFract="0.41895753"
                           z3="14.90333"
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                           xFract="0.96824066"
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                           yFract="0.133631"
                           z3="15.89579"
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                           xFract="0.99163101"
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                           yFract="0.37029981"
                           z3="15.76605"
                           zFract="0.5436325"/>
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                           xFract="0.3014418"
                           y3="0.67449"
                           yFract="0.08501488"
                           z3="16.53745"
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                           xFract="0.29621808"
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                           yFract="0.36376195"
                           z3="16.42471"
                           zFract="0.5663439"/>
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                           xFract="0.01988225"
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                           yFract="0.23959048"
                           z3="13.50185"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
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                           xFract="0.6666669"
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                           yFract="0.29166649"
                           z3="8.13106"
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                           yFract="0.0416661"
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                           xFract="0.03041262"
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                           xFract="0.34343979"
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                           yFract="0.44282255"
                           z3="0.75823"
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                           xFract="0.35205762"
                           y3="1.53734"
                           yFract="0.19377126"
                           z3="0.67303"
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                           y3="3.23628"
                           yFract="0.4079111"
                           z3="1.45304"
                           zFract="0.05010258"/>
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                           xFract="0.67557346"
                           y3="1.24423"
                           yFract="0.15682674"
                           z3="1.59608"
                           zFract="0.05503477"/>
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                           xFract="0.99474633"
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                           yFract="0.38509224"
                           z3="2.32235"
                           zFract="0.08007744"/>
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                           xFract="0.01149689"
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                           zFract="0.07937127"/>
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                           xFract="0.34978725"
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                           yFract="0.31809901"
                           z3="2.97464"
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                           yFract="0.05857606"
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                           xFract="0.69165183"
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                           zFract="0.12837769"/>
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                           yFract="0.0281946"
                           z3="3.78639"
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                           xFract="0.35431817"
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                           yFract="0.44813653"
                           z3="5.28114"
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                           z3="5.93266"
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                           xFract="0.0000005"
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                           xFract="0.00000048"
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                           xFract="-0.00000028"
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                           y3="7.81382"
                           yFract="0.98487891"
                           z3="0.13311"
                           zFract="0.00458979"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="2.44971"
                           xFract="0.00321256"
                           y3="2.96841"
                           yFract="0.37414791"
                           z3="11.17281"
                           zFract="0.38525202"/>
                     <atom elementType="Cu"
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                           x3="0.92728"
                           xFract="0.01476232"
                           y3="0.98928"
                           yFract="0.12469202"
                           z3="11.05187"
                           zFract="0.38108187"/>
                     <atom elementType="Cu"
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                           xFract="0.34482664"
                           y3="2.65006"
                           yFract="0.33402205"
                           z3="11.91429"
                           zFract="0.41081915"/>
                     <atom elementType="Cu"
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                           x3="3.32754"
                           xFract="0.33924857"
                           y3="0.71098"
                           yFract="0.0896142"
                           z3="11.98726"
                           zFract="0.41333525"/>
                     <atom elementType="Cu"
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                           x3="7.35279"
                           xFract="0.68803071"
                           y3="2.18193"
                           yFract="0.27501745"
                           z3="12.69954"
                           zFract="0.43789552"/>
                     <atom elementType="Cu"
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                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
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                           x3="5.64549"
                           xFract="0.66719053"
                           y3="0.2976"
                           yFract="0.03751046"
                           z3="12.7102"
                           zFract="0.43826309"/>
                     <atom elementType="Cu"
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                           xFract="0.99999903"
                           y3="0.02327"
                           yFract="0.00293303"
                           z3="13.54074"
                           zFract="0.46690112"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.95341"
                           xFract="0.31757126"
                           y3="1.69249"
                           yFract="0.21332686"
                           z3="14.25554"
                           zFract="0.49154829"/>
                     <atom elementType="Cu"
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                           xFract="0.32067198"
                           y3="3.57435"
                           yFract="0.45052253"
                           z3="14.07096"
                           zFract="0.48518375"/>
                     <atom elementType="Cu"
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                           xFract="0.6496628"
                           y3="1.39873"
                           yFract="0.17630041"
                           z3="14.93741"
                           zFract="0.51505999"/>
                     <atom elementType="Cu"
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                           xFract="0.65804082"
                           y3="3.32785"
                           yFract="0.41945288"
                           z3="14.90397"
                           zFract="0.51390694"/>
                     <atom elementType="Cu"
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                           xFract="0.96954206"
                           y3="1.05087"
                           yFract="0.13245502"
                           z3="15.88751"
                           zFract="0.54782059"/>
                     <atom elementType="Cu"
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                           xFract="0.99150417"
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                           yFract="0.37010948"
                           z3="15.7606"
                           zFract="0.54344458"/>
                     <atom elementType="Cu"
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                           xFract="0.30210951"
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                           yFract="0.08476532"
                           z3="16.53717"
                           zFract="0.57022166"/>
                     <atom elementType="Cu"
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                           xFract="0.29807203"
                           y3="2.87218"
                           yFract="0.36201877"
                           z3="16.42802"
                           zFract="0.56645803"/>
                     <atom elementType="Cu"
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                           xFract="0.01907073"
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                           yFract="0.24092906"
                           z3="13.50274"
                           zFract="0.46559083"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
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                           xFract="0.6666669"
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                           yFract="0.29166649"
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                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           xFract="0.03015265"
                           y3="1.86028"
                           yFract="0.23447565"
                           z3="0.21115"
                           zFract="0.00728071"/>
                     <atom elementType="Cu"
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                           xFract="0.34309736"
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                           yFract="0.44350066"
                           z3="0.7586"
                           zFract="0.02615745"/>
                     <atom elementType="Cu"
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                           xFract="0.35216148"
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                           yFract="0.19350405"
                           z3="0.67018"
                           zFract="0.02310862"/>
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                           xFract="0.67041924"
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                           yFract="0.40783295"
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                           zFract="0.05018913"/>
                     <atom elementType="Cu"
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                           xFract="0.67583157"
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                           yFract="0.15716327"
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                     <atom elementType="Cu"
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                           xFract="0.99487088"
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                           yFract="0.38484393"
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                           zFract="0.08003779"/>
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                           zFract="0.07941402"/>
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                           xFract="0.35063896"
                           y3="2.52333"
                           yFract="0.3180486"
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                           zFract="0.10214783"/>
                     <atom elementType="Cu"
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                           xFract="0.34900593"
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                           zFract="0.09812284"/>
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                           xFract="0.69035872"
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                           xFract="0.68939782"
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                           xFract="0.02357127"
                           y3="1.84561"
                           yFract="0.2326266"
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                           xFract="0.0286417"
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                           xFract="0.36130749"
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                           yFract="0.15352566"
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                           xFract="0.67637409"
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                           xFract="0.0000005"
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                           xFract="0.00000048"
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                           xFract="0.00155524"
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                           xFract="-0.00000028"
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                           xFract="0.2892673"
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               </molecule>
               <molecule id="calculation.position.166">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.43259"
                           xFract="0.00623577"
                           y3="7.81644"
                           yFract="0.98520914"
                           z3="0.14452"
                           zFract="0.00498322"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.44695"
                           xFract="0.00172321"
                           y3="2.9798"
                           yFract="0.37558354"
                           z3="11.1756"
                           zFract="0.38534823"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.91995"
                           xFract="0.01452563"
                           y3="0.98265"
                           yFract="0.12385635"
                           z3="11.05632"
                           zFract="0.38123531"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.95566"
                           xFract="0.34425012"
                           y3="2.65541"
                           yFract="0.33469638"
                           z3="11.91005"
                           zFract="0.41067295"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.33325"
                           xFract="0.34155196"
                           y3="0.69513"
                           yFract="0.08761641"
                           z3="11.99269"
                           zFract="0.41352248"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.35422"
                           xFract="0.6876255"
                           y3="2.1877"
                           yFract="0.27574472"
                           z3="12.69634"
                           zFract="0.43778518"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.65078"
                           xFract="0.66847203"
                           y3="0.29137"
                           yFract="0.03672521"
                           z3="12.71313"
                           zFract="0.43836412"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02052"
                           xFract="0.00033394"
                           y3="0.02182"
                           yFract="0.00275026"
                           z3="13.53046"
                           zFract="0.46654665"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.95344"
                           xFract="0.31798536"
                           y3="1.68842"
                           yFract="0.21281387"
                           z3="14.26136"
                           zFract="0.49174897"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.52458"
                           xFract="0.32074678"
                           y3="3.58528"
                           yFract="0.45190018"
                           z3="14.07425"
                           zFract="0.48529719"/>
                     <atom elementType="Cu"
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                           x3="6.40723"
                           xFract="0.65064632"
                           y3="1.39461"
                           yFract="0.17578111"
                           z3="14.93441"
                           zFract="0.51495655"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.04115"
                           xFract="0.65708412"
                           y3="3.3319"
                           yFract="0.41996335"
                           z3="14.90488"
                           zFract="0.51393832"/>
                     <atom elementType="Cu"
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                           x3="8.71171"
                           xFract="0.97085354"
                           y3="1.04144"
                           yFract="0.13126643"
                           z3="15.87899"
                           zFract="0.54752681"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.42367"
                           xFract="0.99129616"
                           y3="2.93542"
                           yFract="0.36998974"
                           z3="15.7553"
                           zFract="0.54326183"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.99937"
                           xFract="0.30275709"
                           y3="0.67095"
                           yFract="0.08456869"
                           z3="16.53658"
                           zFract="0.57020131"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.76125"
                           xFract="0.29982215"
                           y3="2.85791"
                           yFract="0.36022013"
                           z3="16.43097"
                           zFract="0.56655975"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.71577"
                           xFract="0.01805246"
                           y3="1.92235"
                           yFract="0.24229915"
                           z3="13.50313"
                           zFract="0.46560428"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.76099"
                           xFract="0.02980705"
                           y3="1.86116"
                           yFract="0.23458657"
                           z3="0.21779"
                           zFract="0.00750966"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.65267"
                           xFract="0.34270024"
                           y3="3.52444"
                           yFract="0.44423171"
                           z3="0.75902"
                           zFract="0.02617193"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10438"
                           xFract="0.35225227"
                           y3="1.53345"
                           yFract="0.19328095"
                           z3="0.6677"
                           zFract="0.0230231"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.0795"
                           xFract="0.67159411"
                           y3="3.23497"
                           yFract="0.40774598"
                           z3="1.4580"
                           zFract="0.05027361"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.49483"
                           xFract="0.67611185"
                           y3="1.24935"
                           yFract="0.15747208"
                           z3="1.59573"
                           zFract="0.0550227"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.54824"
                           xFract="0.99510533"
                           y3="3.05021"
                           yFract="0.38445824"
                           z3="2.31982"
                           zFract="0.0799902"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.84755"
                           xFract="0.01045176"
                           y3="0.93438"
                           yFract="0.11777225"
                           z3="2.30379"
                           zFract="0.07943747"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.90576"
                           xFract="0.3514331"
                           y3="2.52306"
                           yFract="0.31801457"
                           z3="2.95057"
                           zFract="0.10173923"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.21453"
                           xFract="0.34820788"
                           y3="0.48372"
                           yFract="0.06096962"
                           z3="2.8356"
                           zFract="0.09777492"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.3532"
                           xFract="0.68899894"
                           y3="2.17283"
                           yFract="0.27387045"
                           z3="3.71184"
                           zFract="0.12798874"/>
                     <atom elementType="Cu"
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                           x3="5.76613"
                           xFract="0.6894158"
                           y3="0.22494"
                           yFract="0.02835216"
                           z3="3.77645"
                           zFract="0.13021657"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.69661"
                           xFract="0.02261965"
                           y3="1.85359"
                           yFract="0.23363242"
                           z3="4.54512"
                           zFract="0.15672124"/>
                     <atom elementType="Cu"
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                           xFract="0.02678822"
                           y3="7.87432"
                           yFract="0.99250452"
                           z3="4.4617"
                           zFract="0.15384482"/>
                     <atom elementType="Cu"
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                           xFract="0.36067818"
                           y3="1.52946"
                           yFract="0.19277804"
                           z3="5.20384"
                           zFract="0.17943471"/>
                     <atom elementType="Cu"
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                           xFract="0.35324377"
                           y3="3.54632"
                           yFract="0.44698953"
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                           xFract="0.67543141"
                           y3="3.27291"
                           yFract="0.41252806"
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                           zFract="0.20593593"/>
                     <atom elementType="Cu"
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                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
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                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
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                           zFract="0.25488063"/>
                     <atom elementType="Cu"
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                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
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                     <atom elementType="Cu"
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                           x3="5.41273"
                           xFract="0.6109146"
                           y3="0.57063"
                           yFract="0.07192403"
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                           zFract="0.58676436"/>
                     <atom elementType="Cu"
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                           xFract="0.60812276"
                           y3="2.44936"
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                     <atom elementType="Cu"
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                           xFract="0.00140399"
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                     <atom elementType="Cu"
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                           xFract="0.33333404"
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                           yFract="0.95833295"
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                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
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                     <atom elementType="Cu"
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
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                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           xFract="0.99837147"
                           y3="6.94925"
                           yFract="0.87590573"
                           z3="11.05001"
                           zFract="0.38101773"/>
                     <atom elementType="Cu"
                           id="a55"
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                           xFract="0.00436531"
                           y3="4.96202"
                           yFract="0.6254289"
                           z3="11.12868"
                           zFract="0.38373037"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.09466"
                           xFract="0.32798895"
                           y3="6.66115"
                           yFract="0.83959269"
                           z3="11.87922"
                           zFract="0.4096099"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.51845"
                           xFract="0.33634056"
                           y3="4.64787"
                           yFract="0.58583243"
                           z3="11.85763"
                           zFract="0.40886545"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.46832"
                           xFract="0.66792121"
                           y3="6.19709"
                           yFract="0.78110108"
                           z3="12.63776"
                           zFract="0.43576527"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.84258"
                           xFract="0.65739946"
                           y3="4.31032"
                           yFract="0.54328654"
                           z3="12.73705"
                           zFract="0.43918891"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.24369"
                           xFract="0.99413922"
                           y3="3.91154"
                           yFract="0.49302303"
                           z3="13.46266"
                           zFract="0.46420883"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="6.9807"
                           xFract="0.29042235"
                           y3="5.66939"
                           yFract="0.71458808"
                           z3="14.12811"
                           zFract="0.48715435"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.98312"
                           xFract="0.33960578"
                           y3="7.63408"
                           yFract="0.9622239"
                           z3="14.26634"
                           zFract="0.49192069"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.71425"
                           xFract="0.66299914"
                           y3="5.32236"
                           yFract="0.67084731"
                           z3="14.99609"
                           zFract="0.51708335"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.25062"
                           xFract="0.65303379"
                           y3="7.30285"
                           yFract="0.92047461"
                           z3="14.92588"
                           zFract="0.51466242"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="12.09316"
                           xFract="0.98696524"
                           y3="5.02307"
                           yFract="0.63312384"
                           z3="15.63575"
                           zFract="0.5391396"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="13.48315"
                           xFract="0.96619666"
                           y3="6.93142"
                           yFract="0.87365838"
                           z3="15.62917"
                           zFract="0.53891272"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.30065"
                           xFract="0.29676608"
                           y3="4.77359"
                           yFract="0.60167858"
                           z3="16.46828"
                           zFract="0.56784624"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.9108"
                           xFract="0.31025401"
                           y3="6.61185"
                           yFract="0.83337876"
                           z3="16.3301"
                           zFract="0.56308163"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="12.82587"
                           xFract="0.98403326"
                           y3="5.94953"
                           yFract="0.74989782"
                           z3="13.28626"
                           zFract="0.45812634"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5s6;s3s6s7s8;s5s8;s3s6s7;s8s9s10;;s9s12;s8s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16;s6s9s13s14;s7s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s26;s27s28s30;s28s32s33;s29s30s33;s30s33s35;s32s34;;s33s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28;;s2s4s50;s50;s4s50s51s52;s52;s2s6s8;s50s51s53;s2s4s8s15s51s55s56;s52s53s56;s2s51s55;s10s17s56s57s58;s19s58s60;s15s17s57;s58;s17s19s58s60s61s63;s58s63s64;s19s61s64s65;s65s66;s21s48s62;s62s63s64s68;s54s58s61s65s66s67;s2s3s6s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;;s1;s1s27s29s75;s74s75;s29s31s75s76s77;s1s38;s31s74s77s78;s38s75s76s78s79;s27s29s33s35s40s76s79s81;s77s78s80s81;s29s31s35s42s78s81s82s83;s38s40s79s82;s33s37s39s40s44s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.167">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.43491"
                           xFract="0.00624297"
                           y3="7.81921"
                           yFract="0.98555828"
                           z3="0.15646"
                           zFract="0.00539493"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.4442"
                           xFract="0.00023206"
                           y3="2.99122"
                           yFract="0.37702295"
                           z3="11.17838"
                           zFract="0.38544408"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.9121"
                           xFract="0.0141995"
                           y3="0.97627"
                           yFract="0.1230522"
                           z3="11.06148"
                           zFract="0.38141323"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.9549"
                           xFract="0.343641"
                           y3="2.66052"
                           yFract="0.33534046"
                           z3="11.90546"
                           zFract="0.41051468"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.3385"
                           xFract="0.34381165"
                           y3="0.67915"
                           yFract="0.08560224"
                           z3="11.99757"
                           zFract="0.41369075"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.35559"
                           xFract="0.68714531"
                           y3="2.19414"
                           yFract="0.27655644"
                           z3="12.69274"
                           zFract="0.43766105"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.65622"
                           xFract="0.66973474"
                           y3="0.28551"
                           yFract="0.0359866"
                           z3="12.7158"
                           zFract="0.43845619"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0220"
                           xFract="0.0006599"
                           y3="0.0204"
                           yFract="0.00257128"
                           z3="13.51984"
                           zFract="0.46618046"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.95436"
                           xFract="0.31852652"
                           y3="1.68418"
                           yFract="0.21227944"
                           z3="14.26726"
                           zFract="0.49195241"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.53481"
                           xFract="0.32085358"
                           y3="3.59675"
                           yFract="0.45334589"
                           z3="14.07788"
                           zFract="0.48542236"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.41183"
                           xFract="0.65165304"
                           y3="1.39026"
                           yFract="0.17523282"
                           z3="14.93113"
                           zFract="0.51484345"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.03664"
                           xFract="0.6561107"
                           y3="3.33603"
                           yFract="0.42048391"
                           z3="14.90604"
                           zFract="0.51397832"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.71464"
                           xFract="0.97217029"
                           y3="1.03197"
                           yFract="0.13007281"
                           z3="15.87021"
                           zFract="0.54722407"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.42106"
                           xFract="0.99101215"
                           y3="2.93504"
                           yFract="0.36994185"
                           z3="15.75017"
                           zFract="0.54308494"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.00348"
                           xFract="0.30337558"
                           y3="0.66985"
                           yFract="0.08443004"
                           z3="16.53565"
                           zFract="0.57016924"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.76259"
                           xFract="0.30145881"
                           y3="2.84332"
                           yFract="0.35838116"
                           z3="16.43351"
                           zFract="0.56664733"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.71497"
                           xFract="0.01684549"
                           y3="1.93334"
                           yFract="0.24368437"
                           z3="13.50299"
                           zFract="0.46559945"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.75831"
                           xFract="0.02937927"
                           y3="1.86212"
                           yFract="0.23470757"
                           z3="0.22432"
                           zFract="0.00773483"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.6541"
                           xFract="0.34225066"
                           y3="3.53065"
                           yFract="0.44501444"
                           z3="0.7595"
                           zFract="0.02618848"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10389"
                           xFract="0.35233494"
                           y3="1.53203"
                           yFract="0.19310197"
                           z3="0.66555"
                           zFract="0.02294897"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.08862"
                           xFract="0.67279501"
                           y3="3.23423"
                           yFract="0.40765271"
                           z3="1.46039"
                           zFract="0.05035602"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.49906"
                           xFract="0.67640938"
                           y3="1.25158"
                           yFract="0.15775315"
                           z3="1.5943"
                           zFract="0.0549734"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.54769"
                           xFract="0.99545385"
                           y3="3.04608"
                           yFract="0.38393768"
                           z3="2.31823"
                           zFract="0.07993538"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.84271"
                           xFract="0.00991554"
                           y3="0.93377"
                           yFract="0.11769536"
                           z3="2.30393"
                           zFract="0.0794423"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.91153"
                           xFract="0.35215576"
                           y3="2.52296"
                           yFract="0.31800196"
                           z3="2.93921"
                           zFract="0.10134752"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.21656"
                           xFract="0.34733528"
                           y3="0.49486"
                           yFract="0.06237374"
                           z3="2.82681"
                           zFract="0.09747183"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.35234"
                           xFract="0.68757684"
                           y3="2.18588"
                           yFract="0.27551532"
                           z3="3.70704"
                           zFract="0.12782323"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.76597"
                           xFract="0.68932647"
                           y3="0.22563"
                           yFract="0.02843913"
                           z3="3.77186"
                           zFract="0.1300583"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.69582"
                           xFract="0.02167609"
                           y3="1.86198"
                           yFract="0.23468992"
                           z3="4.53398"
                           zFract="0.15633712"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.63541"
                           xFract="0.02488843"
                           y3="7.87986"
                           yFract="0.9932028"
                           z3="4.46489"
                           zFract="0.15395482"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.16114"
                           xFract="0.35992341"
                           y3="1.52689"
                           yFract="0.19245411"
                           z3="5.20781"
                           zFract="0.1795716"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.74762"
                           xFract="0.35267676"
                           y3="3.54179"
                           yFract="0.44641856"
                           z3="5.27445"
                           zFract="0.18186943"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.49522"
                           xFract="0.67781975"
                           y3="1.23289"
                           yFract="0.15539741"
                           z3="5.91291"
                           zFract="0.2038843"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.13457"
                           xFract="0.67447966"
                           y3="3.2738"
                           yFract="0.41264024"
                           z3="5.96431"
                           zFract="0.20565663"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.41138"
                           xFract="0.61073477"
                           y3="0.57076"
                           yFract="0.07194042"
                           z3="17.01487"
                           zFract="0.58669333"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.93577"
                           xFract="0.60996125"
                           y3="2.44542"
                           yFract="0.30822857"
                           z3="17.12077"
                           zFract="0.59034489"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.19706"
                           xFract="0.00132223"
                           y3="3.90247"
                           yFract="0.49187982"
                           z3="0.15215"
                           zFract="0.00524632"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.76298"
                           xFract="0.99878744"
                           y3="6.95093"
                           yFract="0.87611749"
                           z3="11.05825"
                           zFract="0.38130186"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="4.08567"
                           xFract="0.00495031"
                           y3="4.95481"
                           yFract="0.62452013"
                           z3="11.12835"
                           zFract="0.38371899"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.09219"
                           xFract="0.32781097"
                           y3="6.65989"
                           yFract="0.83943387"
                           z3="11.87714"
                           zFract="0.40953818"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.5202"
                           xFract="0.33614024"
                           y3="4.6520"
                           yFract="0.58635298"
                           z3="11.85988"
                           zFract="0.40894303"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.46231"
                           xFract="0.66616258"
                           y3="6.20717"
                           yFract="0.78237159"
                           z3="12.63531"
                           zFract="0.4356808"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.84965"
                           xFract="0.65797612"
                           y3="4.31326"
                           yFract="0.54365711"
                           z3="12.73723"
                           zFract="0.43919512"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.2451"
                           xFract="0.99432141"
                           y3="3.91146"
                           yFract="0.49301295"
                           z3="13.46427"
                           zFract="0.46426434"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="6.99491"
                           xFract="0.29178802"
                           y3="5.67325"
                           yFract="0.71507461"
                           z3="14.1179"
                           zFract="0.48680229"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.97537"
                           xFract="0.33928293"
                           y3="7.62779"
                           yFract="0.96143109"
                           z3="14.2666"
                           zFract="0.49192965"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a68 a69" order="S"/>
                     <bond atomRefs2="a69 a96" order="S"/>
                     <bond atomRefs2="a69 a95" order="S"/>
                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a74 a80" order="S"/>
                     <bond atomRefs2="a74 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5s6;s3s6s7s8;s5s8;s3s6s7;s8s9s10;;s9;s8s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16;s6s9s13s14;s7s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s26;s27s28s30;s28s32s33;s29s30s33;s30s33s35;s32s34;;s33s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28;;s2s4s50;s50;s4s50s51s52;s52;s2s6s8;s50s51s53;s2s4s8s15s51s55s56;s52s53s56;s2s51s55;s10s17s56s57s58;s19s58s60;s15s17s56s57s60;s58;s17s19s58s60s61s63;s58s63s64;s61s64s65;s65s66;s21s48s62;s62s63s64s68;s54s58s61s65s66s67;s2s3s6s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;;s1;s1s27s29s75;s74s75;s29s31s75s76s77;s1s38;s31s74s77s78;s38s75s76s78s79;s27s29s33s35s40s76s79s81;s77s78s80s81;s29s31s35s42s78s81s82s83;s38s40s79s82;s33s37s39s40s44s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.168">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.43748"
                           xFract="0.00626491"
                           y3="7.82214"
                           yFract="0.98592759"
                           z3="0.16885"
                           zFract="0.00582215"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.53884"
                           xFract="0.99875024"
                           y3="3.00255"
                           yFract="0.37845102"
                           z3="11.18115"
                           zFract="0.3855396"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.90382"
                           xFract="0.01378801"
                           y3="0.97021"
                           yFract="0.12228838"
                           z3="11.06732"
                           zFract="0.3816146"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.9537"
                           xFract="0.3430088"
                           y3="2.66532"
                           yFract="0.33594547"
                           z3="11.90062"
                           zFract="0.41034779"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.34326"
                           xFract="0.34600781"
                           y3="0.6632"
                           yFract="0.08359185"
                           z3="12.00189"
                           zFract="0.41383971"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.35687"
                           xFract="0.68658948"
                           y3="2.20122"
                           yFract="0.27744882"
                           z3="12.68876"
                           zFract="0.43752382"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.6618"
                           xFract="0.67096937"
                           y3="0.2801"
                           yFract="0.0353047"
                           z3="12.71816"
                           zFract="0.43853756"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02344"
                           xFract="0.00097487"
                           y3="0.01904"
                           yFract="0.00239986"
                           z3="13.5089"
                           zFract="0.46580324"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.95615"
                           xFract="0.3191852"
                           y3="1.67984"
                           yFract="0.21173242"
                           z3="14.27319"
                           zFract="0.49215688"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.54562"
                           xFract="0.32099066"
                           y3="3.60863"
                           yFract="0.45484329"
                           z3="14.08182"
                           zFract="0.48555821"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.4164"
                           xFract="0.65267218"
                           y3="1.38575"
                           yFract="0.17466437"
                           z3="14.92757"
                           zFract="0.5147207"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.0321"
                           xFract="0.65512652"
                           y3="3.34023"
                           yFract="0.42101329"
                           z3="14.90747"
                           zFract="0.51402763"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.71759"
                           xFract="0.97348547"
                           y3="1.02254"
                           yFract="0.12888422"
                           z3="15.8612"
                           zFract="0.54691339"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.41833"
                           xFract="0.99065685"
                           y3="2.93522"
                           yFract="0.36996453"
                           z3="15.74527"
                           zFract="0.54291598"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.00769"
                           xFract="0.30395499"
                           y3="0.66926"
                           yFract="0.08435567"
                           z3="16.53439"
                           zFract="0.5701258"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.76277"
                           xFract="0.30297036"
                           y3="2.82855"
                           yFract="0.3565195"
                           z3="16.4356"
                           zFract="0.5667194"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.71279"
                           xFract="0.0154681"
                           y3="1.94433"
                           yFract="0.24506958"
                           z3="13.50232"
                           zFract="0.46557635"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.75506"
                           xFract="0.02887203"
                           y3="1.86317"
                           yFract="0.23483992"
                           z3="0.2307"
                           zFract="0.00795482"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.65546"
                           xFract="0.34175209"
                           y3="3.53726"
                           yFract="0.44584758"
                           z3="0.76005"
                           zFract="0.02620744"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10365"
                           xFract="0.35241017"
                           y3="1.53099"
                           yFract="0.19297088"
                           z3="0.66372"
                           zFract="0.02288587"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.09781"
                           xFract="0.67400557"
                           y3="3.23348"
                           yFract="0.40755818"
                           z3="1.4627"
                           zFract="0.05043567"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.50324"
                           xFract="0.6767209"
                           y3="1.25361"
                           yFract="0.15800902"
                           z3="1.5920"
                           zFract="0.05489409"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.54725"
                           xFract="0.99592083"
                           y3="3.04091"
                           yFract="0.38328604"
                           z3="2.31645"
                           zFract="0.079874"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.83782"
                           xFract="0.00937114"
                           y3="0.93318"
                           yFract="0.117621"
                           z3="2.30361"
                           zFract="0.07943126"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.91681"
                           xFract="0.35279874"
                           y3="2.52305"
                           yFract="0.31801331"
                           z3="2.9284"
                           zFract="0.10097478"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.21885"
                           xFract="0.34639799"
                           y3="0.50696"
                           yFract="0.06389886"
                           z3="2.81935"
                           zFract="0.0972146"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.35138"
                           xFract="0.68609903"
                           y3="2.19936"
                           yFract="0.27721438"
                           z3="3.7028"
                           zFract="0.12767703"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.76498"
                           xFract="0.68912152"
                           y3="0.22645"
                           yFract="0.02854248"
                           z3="3.76755"
                           zFract="0.12990969"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.69541"
                           xFract="0.02075223"
                           y3="1.87064"
                           yFract="0.23578146"
                           z3="4.52228"
                           zFract="0.15593369"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.62404"
                           xFract="0.02295489"
                           y3="7.88511"
                           yFract="0.99386453"
                           z3="4.46831"
                           zFract="0.15407274"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.15225"
                           xFract="0.35904837"
                           y3="1.52468"
                           yFract="0.19217555"
                           z3="5.21134"
                           zFract="0.17969332"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.73921"
                           xFract="0.35208082"
                           y3="3.5374"
                           yFract="0.44586523"
                           z3="5.27071"
                           zFract="0.18174047"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.49416"
                           xFract="0.67690637"
                           y3="1.24065"
                           yFract="0.1563755"
                           z3="5.90689"
                           zFract="0.20367672"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.12727"
                           xFract="0.67351965"
                           y3="3.27438"
                           yFract="0.41271335"
                           z3="5.95609"
                           zFract="0.2053732"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.41001"
                           xFract="0.61063617"
                           y3="0.57006"
                           yFract="0.07185219"
                           z3="17.01287"
                           zFract="0.58662437"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.94885"
                           xFract="0.61193859"
                           y3="2.44183"
                           yFract="0.30777608"
                           z3="17.12275"
                           zFract="0.59041316"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.1990"
                           xFract="0.00130972"
                           y3="3.90497"
                           yFract="0.49219493"
                           z3="0.1527"
                           zFract="0.00526528"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.7678"
                           xFract="0.99919413"
                           y3="6.9528"
                           yFract="0.87635319"
                           z3="11.06708"
                           zFract="0.38160633"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="4.08418"
                           xFract="0.0055034"
                           y3="4.9475"
                           yFract="0.62359875"
                           z3="11.12793"
                           zFract="0.38370451"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.08976"
                           xFract="0.32765103"
                           y3="6.6585"
                           yFract="0.83925867"
                           z3="11.87539"
                           zFract="0.40947783"/>
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                     <bond atomRefs2="a66 a70" order="S"/>
                     <bond atomRefs2="a66 a67" order="S"/>
                     <bond atomRefs2="a67 a70" order="S"/>
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                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
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                     <bond atomRefs2="a74 a80" order="S"/>
                     <bond atomRefs2="a74 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s3s7s8;s5s8;s3s7;s8s9s10;;s9;s8s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16;s9s13s14;s7s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s26;s27s28s30;s28s32s33;s29s30s33;s30s33s35;s32s34;;s33s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28;;s2s4s50;s50;s4s6s50s51s52;s52;s2s8;s50s51s53;s2s4s8s15s51s55s56;s52s53s56;s2s51s55;s6s10s17s56s57s58;s6s19s58s60;s15s17s56s57s60;s58;s17s19s58s60s61s63;s58s63s64;s61s64s65;s65s66;s21s48s62;s62s63s64s68;s54s58s61s65s66s67;s2s3s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;;s1;s1s27s29s75;s74s75;s29s31s75s76s77;s1s38;s31s74s77s78;s38s75s76s78s79;s27s29s33s35s40s76s79s81;s77s78s80s81;s29s31s35s42s78s81s82s83;s38s40s79s82;s33s37s39s40s44s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.169">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.44033"
                           xFract="0.0063053"
                           y3="7.82523"
                           yFract="0.98631706"
                           z3="0.18159"
                           zFract="0.00626144"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.53609"
                           xFract="0.99729438"
                           y3="3.01362"
                           yFract="0.37984632"
                           z3="11.18389"
                           zFract="0.38563408"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.89522"
                           xFract="0.01329666"
                           y3="0.96455"
                           yFract="0.12157497"
                           z3="11.07377"
                           zFract="0.381837"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.95207"
                           xFract="0.34235879"
                           y3="2.66977"
                           yFract="0.33650636"
                           z3="11.89562"
                           zFract="0.41017539"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.34747"
                           xFract="0.34811486"
                           y3="0.64746"
                           yFract="0.08160793"
                           z3="12.00563"
                           zFract="0.41396867"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.35805"
                           xFract="0.68596079"
                           y3="2.2089"
                           yFract="0.27841683"
                           z3="12.68444"
                           zFract="0.43737486"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.66748"
                           xFract="0.67215988"
                           y3="0.27525"
                           yFract="0.03469339"
                           z3="12.72018"
                           zFract="0.43860722"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02483"
                           xFract="0.00127056"
                           y3="0.01781"
                           yFract="0.00224483"
                           z3="13.49764"
                           zFract="0.46541498"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.95878"
                           xFract="0.31995367"
                           y3="1.67544"
                           yFract="0.21117783"
                           z3="14.27908"
                           zFract="0.49235998"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.55691"
                           xFract="0.32115678"
                           y3="3.62081"
                           yFract="0.45637849"
                           z3="14.08604"
                           zFract="0.48570372"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.42092"
                           xFract="0.65369725"
                           y3="1.38112"
                           yFract="0.17408079"
                           z3="14.92374"
                           zFract="0.51458863"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.02754"
                           xFract="0.65413483"
                           y3="3.34448"
                           yFract="0.42154897"
                           z3="14.90914"
                           zFract="0.51408521"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.72056"
                           xFract="0.97479204"
                           y3="1.01322"
                           yFract="0.1277095"
                           z3="15.85195"
                           zFract="0.54659444"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.41552"
                           xFract="0.99023924"
                           y3="2.93592"
                           yFract="0.37005276"
                           z3="15.74061"
                           zFract="0.5427553"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.01196"
                           xFract="0.30448736"
                           y3="0.66921"
                           yFract="0.08434937"
                           z3="16.53278"
                           zFract="0.57007028"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.76186"
                           xFract="0.30435033"
                           y3="2.81375"
                           yFract="0.35465406"
                           z3="16.43724"
                           zFract="0.56677595"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.7093"
                           xFract="0.01393901"
                           y3="1.95522"
                           yFract="0.24644219"
                           z3="13.50111"
                           zFract="0.46553463"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.75127"
                           xFract="0.02828701"
                           y3="1.86433"
                           yFract="0.23498613"
                           z3="0.23688"
                           zFract="0.00816791"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.65676"
                           xFract="0.34120579"
                           y3="3.54427"
                           yFract="0.44673115"
                           z3="0.76065"
                           zFract="0.02622813"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10369"
                           xFract="0.35247965"
                           y3="1.53035"
                           yFract="0.19289022"
                           z3="0.66217"
                           zFract="0.02283242"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.10696"
                           xFract="0.67521018"
                           y3="3.23274"
                           yFract="0.40746491"
                           z3="1.46492"
                           zFract="0.05051222"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.50733"
                           xFract="0.67704349"
                           y3="1.25542"
                           yFract="0.15823716"
                           z3="1.58884"
                           zFract="0.05478513"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.54698"
                           xFract="0.99651064"
                           y3="3.03473"
                           yFract="0.38250709"
                           z3="2.31452"
                           zFract="0.07980745"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.8329"
                           xFract="0.00882101"
                           y3="0.93261"
                           yFract="0.11754915"
                           z3="2.30286"
                           zFract="0.0794054"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.92156"
                           xFract="0.35335308"
                           y3="2.52337"
                           yFract="0.31805364"
                           z3="2.91823"
                           zFract="0.10062411"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.22138"
                           xFract="0.3454016"
                           y3="0.51994"
                           yFract="0.0655349"
                           z3="2.81326"
                           zFract="0.09700461"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.35029"
                           xFract="0.68456786"
                           y3="2.21321"
                           yFract="0.27896008"
                           z3="3.69911"
                           zFract="0.12754979"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.76316"
                           xFract="0.68879794"
                           y3="0.22743"
                           yFract="0.02866601"
                           z3="3.76351"
                           zFract="0.12977038"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.69532"
                           xFract="0.01985276"
                           y3="1.87945"
                           yFract="0.2368919"
                           z3="4.51014"
                           zFract="0.15551509"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.61226"
                           xFract="0.02099593"
                           y3="7.89011"
                           yFract="0.99449474"
                           z3="4.47192"
                           zFract="0.15419722"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.14275"
                           xFract="0.35805968"
                           y3="1.52285"
                           yFract="0.19194489"
                           z3="5.21435"
                           zFract="0.1797971"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.73066"
                           xFract="0.35144641"
                           y3="3.53322"
                           yFract="0.44533837"
                           z3="5.2662"
                           zFract="0.18158496"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.49344"
                           xFract="0.67602187"
                           y3="1.24854"
                           yFract="0.15736998"
                           z3="5.90121"
                           zFract="0.20348087"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.11976"
                           xFract="0.67255992"
                           y3="3.2747"
                           yFract="0.41275368"
                           z3="5.94784"
                           zFract="0.20508873"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.40868"
                           xFract="0.61062821"
                           y3="0.56851"
                           yFract="0.07165682"
                           z3="17.0109"
                           zFract="0.58655644"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.96323"
                           xFract="0.61404117"
                           y3="2.43859"
                           yFract="0.3073677"
                           z3="17.12455"
                           zFract="0.59047523"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.20147"
                           xFract="0.00136772"
                           y3="3.90742"
                           yFract="0.49250374"
                           z3="0.15339"
                           zFract="0.00528907"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
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                     <bond atomRefs2="a78 a80" order="S"/>
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                     <bond atomRefs2="a78 a84" order="S"/>
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                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
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                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s7s8;s4s5s8;s3s7;s8s9s10;;s9;s8s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16;s9s13s14;s7s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s26;s27s28s30;s28s32s33;s29s30s33;s30s33s35;s32s34;;s33s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28;;s2s4s50;s50;s4s6s50s51s52;s52;s2s8;s50s51s53;s2s4s8s15s51s55s56;s52s53s56;s2s51s55;s6s10s17s56s57s58;s6s19s58s60;s15s17s56s57s60;s58;s17s19s58s60s61s63;s58s63s64;s61s64s65;s65s66;s21s48s62;s62s63s64s68;s54s58s61s65s66s67;s2s3s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;;s1;s1s27s29s75;s74s75;s29s31s75s76s77;s1s38;s31s74s77s78;s38s75s76s78s79;s27s29s33s35s40s76s79s81;s77s78s80s81;s29s31s35s42s78s81s82s83;s38s40s79s82;s33s37s39s40s44s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.170">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.44343"
                           xFract="0.00636244"
                           y3="7.82846"
                           yFract="0.98672418"
                           z3="0.19458"
                           zFract="0.00670935"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.53334"
                           xFract="0.99587584"
                           y3="3.02432"
                           yFract="0.38119498"
                           z3="11.1866"
                           zFract="0.38572752"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.88639"
                           xFract="0.01273053"
                           y3="0.95935"
                           yFract="0.12091955"
                           z3="11.0808"
                           zFract="0.38207941"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.95003"
                           xFract="0.34169847"
                           y3="2.67382"
                           yFract="0.33701684"
                           z3="11.89056"
                           zFract="0.41000091"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.35109"
                           xFract="0.35010973"
                           y3="0.63211"
                           yFract="0.07967317"
                           z3="12.00879"
                           zFract="0.41407763"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.35909"
                           xFract="0.68525835"
                           y3="2.21714"
                           yFract="0.27945543"
                           z3="12.6798"
                           zFract="0.43721486"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.67325"
                           xFract="0.67329596"
                           y3="0.27105"
                           yFract="0.03416401"
                           z3="12.72183"
                           zFract="0.43866411"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02617"
                           xFract="0.00154192"
                           y3="0.01676"
                           yFract="0.00211248"
                           z3="13.48608"
                           zFract="0.46501638"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.96218"
                           xFract="0.32081823"
                           y3="1.67103"
                           yFract="0.21062197"
                           z3="14.28484"
                           zFract="0.49255859"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.56854"
                           xFract="0.32134471"
                           y3="3.63319"
                           yFract="0.45793891"
                           z3="14.09052"
                           zFract="0.4858582"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.42537"
                           xFract="0.65471972"
                           y3="1.37643"
                           yFract="0.17348965"
                           z3="14.91967"
                           zFract="0.5144483"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.02301"
                           xFract="0.65314583"
                           y3="3.34874"
                           yFract="0.42208592"
                           z3="14.91104"
                           zFract="0.51415072"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.72357"
                           xFract="0.97608337"
                           y3="1.0041"
                           yFract="0.12655998"
                           z3="15.84247"
                           zFract="0.54626756"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.41266"
                           xFract="0.98976302"
                           y3="2.93714"
                           yFract="0.37020654"
                           z3="15.73623"
                           zFract="0.54260427"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.01626"
                           xFract="0.30496496"
                           y3="0.66974"
                           yFract="0.08441618"
                           z3="16.53081"
                           zFract="0.57000235"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.75994"
                           xFract="0.30559549"
                           y3="2.79905"
                           yFract="0.35280123"
                           z3="16.4384"
                           zFract="0.56681595"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.70458"
                           xFract="0.01227919"
                           y3="1.9659"
                           yFract="0.24778833"
                           z3="13.49936"
                           zFract="0.46547429"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.74701"
                           xFract="0.02763488"
                           y3="1.86558"
                           yFract="0.23514368"
                           z3="0.2428"
                           zFract="0.00837204"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.65801"
                           xFract="0.340616"
                           y3="3.55165"
                           yFract="0.44766135"
                           z3="0.7613"
                           zFract="0.02625055"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10402"
                           xFract="0.35254359"
                           y3="1.53012"
                           yFract="0.19286123"
                           z3="0.66088"
                           zFract="0.02278794"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.11594"
                           xFract="0.67638876"
                           y3="3.23205"
                           yFract="0.40737794"
                           z3="1.46702"
                           zFract="0.05058463"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.5113"
                           xFract="0.67736841"
                           y3="1.25706"
                           yFract="0.15844387"
                           z3="1.58483"
                           zFract="0.05464686"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.54693"
                           xFract="0.99722241"
                           y3="3.02761"
                           yFract="0.38160966"
                           z3="2.31245"
                           zFract="0.07973608"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.82799"
                           xFract="0.00826808"
                           y3="0.93208"
                           yFract="0.11748235"
                           z3="2.30178"
                           zFract="0.07936816"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.92572"
                           xFract="0.35380935"
                           y3="2.52394"
                           yFract="0.31812548"
                           z3="2.90876"
                           zFract="0.10029757"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.22414"
                           xFract="0.34436001"
                           y3="0.53365"
                           yFract="0.06726296"
                           z3="2.80853"
                           zFract="0.09684152"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.34906"
                           xFract="0.6829942"
                           y3="2.22731"
                           yFract="0.28073729"
                           z3="3.69596"
                           zFract="0.12744118"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.76053"
                           xFract="0.68835416"
                           y3="0.22861"
                           yFract="0.02881474"
                           z3="3.75974"
                           zFract="0.12964039"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.69548"
                           xFract="0.01898417"
                           y3="1.88826"
                           yFract="0.23800234"
                           z3="4.49769"
                           zFract="0.1550858"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.60017"
                           xFract="0.0190249"
                           y3="7.89485"
                           yFract="0.99509219"
                           z3="4.4757"
                           zFract="0.15432756"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.1327"
                           xFract="0.35696274"
                           y3="1.52142"
                           yFract="0.19176465"
                           z3="5.21682"
                           zFract="0.17988227"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.72199"
                           xFract="0.35076794"
                           y3="3.52933"
                           yFract="0.44484806"
                           z3="5.26094"
                           zFract="0.18140358"/>
                     <atom elementType="Cu"
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                           x3="6.49304"
                           xFract="0.67516882"
                           y3="1.25651"
                           yFract="0.15837455"
                           z3="5.89591"
                           zFract="0.20329812"/>
                     <atom elementType="Cu"
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                           x3="8.11212"
                           xFract="0.67160431"
                           y3="3.27482"
                           yFract="0.4127688"
                           z3="5.9396"
                           zFract="0.2048046"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
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                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
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                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
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                     <bond atomRefs2="a82 a87" order="S"/>
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                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
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                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s7s8;s4s5s8;s3s7;s8s9s10;;s9;s8s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16;s9s13s14;s7s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s26;s27s28s30;s28s32s33;s29s30s33;s30s33s35;s32s34;;s33s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28;;s2s4s50;s50;s4s6s50s51s52;s52;s2s8;s50s51s53;s2s4s8s15s51s55s56;s52s53s56;s2s51s55;s6s10s17s56s57s58;s6s19s58s60;s15s17s56s57s60;s58;s17s19s58s60s61s63;s58s63s64;s61s64s65;s65s66;s21s48s62;s62s63s64s68;s54s58s61s65s66s67;s2s3s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;;s1;s1s27s29s75;s74s75;s29s31s75s76s77;s1s38;s31s74s77s78;s38s75s76s78s79;s27s29s33s35s40s76s79s81;s77s78s80s81;s29s31s35s42s78s81s82s83;s38s40s79s82;s33s37s39s40s44s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.171">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.44679"
                           xFract="0.00643758"
                           y3="7.83183"
                           yFract="0.98714895"
                           z3="0.20769"
                           zFract="0.0071614"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.53058"
                           xFract="0.99450748"
                           y3="3.03451"
                           yFract="0.38247936"
                           z3="11.18926"
                           zFract="0.38581924"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.87744"
                           xFract="0.01209512"
                           y3="0.95469"
                           yFract="0.12033219"
                           z3="11.08832"
                           zFract="0.38233871"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.94759"
                           xFract="0.34103313"
                           y3="2.67743"
                           yFract="0.33747186"
                           z3="11.88553"
                           zFract="0.40982747"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.35407"
                           xFract="0.35196708"
                           y3="0.61734"
                           yFract="0.07781151"
                           z3="12.01137"
                           zFract="0.41416659"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.35998"
                           xFract="0.68448496"
                           y3="2.2259"
                           yFract="0.28055957"
                           z3="12.6749"
                           zFract="0.43704591"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.67907"
                           xFract="0.67436662"
                           y3="0.26756"
                           yFract="0.03372412"
                           z3="12.72306"
                           zFract="0.43870652"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02745"
                           xFract="0.0017847"
                           y3="0.01592"
                           yFract="0.00200661"
                           z3="13.47424"
                           zFract="0.46460812"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.96629"
                           xFract="0.32176645"
                           y3="1.66666"
                           yFract="0.21007117"
                           z3="14.29039"
                           zFract="0.49274996"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.58039"
                           xFract="0.32155275"
                           y3="3.64564"
                           yFract="0.45950815"
                           z3="14.0952"
                           zFract="0.48601957"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.42974"
                           xFract="0.6557303"
                           y3="1.37176"
                           yFract="0.17290103"
                           z3="14.91537"
                           zFract="0.51430003"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.01855"
                           xFract="0.65216851"
                           y3="3.35297"
                           yFract="0.42261908"
                           z3="14.91316"
                           zFract="0.51422382"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.72662"
                           xFract="0.97735141"
                           y3="0.99526"
                           yFract="0.12544576"
                           z3="15.8328"
                           zFract="0.54593412"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.4098"
                           xFract="0.98923841"
                           y3="2.93884"
                           yFract="0.37042081"
                           z3="15.73215"
                           zFract="0.54246359"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.02055"
                           xFract="0.30538182"
                           y3="0.67086"
                           yFract="0.08455734"
                           z3="16.52847"
                           zFract="0.56992167"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.75709"
                           xFract="0.3067026"
                           y3="2.78458"
                           yFract="0.35097738"
                           z3="16.43908"
                           zFract="0.56683939"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.69875"
                           xFract="0.01051456"
                           y3="1.97626"
                           yFract="0.24909414"
                           z3="13.4971"
                           zFract="0.46539636"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.74232"
                           xFract="0.02692157"
                           y3="1.86691"
                           yFract="0.23531132"
                           z3="0.24839"
                           zFract="0.00856479"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.65923"
                           xFract="0.33998722"
                           y3="3.55938"
                           yFract="0.44863566"
                           z3="0.7620"
                           zFract="0.02627468"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10465"
                           xFract="0.35260324"
                           y3="1.5303"
                           yFract="0.19288391"
                           z3="0.65983"
                           zFract="0.02275174"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.12465"
                           xFract="0.67752794"
                           y3="3.23142"
                           yFract="0.40729853"
                           z3="1.46898"
                           zFract="0.05065221"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.51511"
                           xFract="0.6776907"
                           y3="1.25853"
                           yFract="0.15862915"
                           z3="1.5800"
                           zFract="0.05448031"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.54714"
                           xFract="0.99805401"
                           y3="3.01962"
                           yFract="0.38060258"
                           z3="2.31028"
                           zFract="0.07966125"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.82311"
                           xFract="0.00771079"
                           y3="0.93163"
                           yFract="0.11742563"
                           z3="2.30042"
                           zFract="0.07932127"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.92928"
                           xFract="0.35416329"
                           y3="2.52479"
                           yFract="0.31823262"
                           z3="2.90006"
                           zFract="0.09999758"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.22712"
                           xFract="0.34328509"
                           y3="0.54796"
                           yFract="0.06906663"
                           z3="2.80516"
                           zFract="0.09672532"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.34764"
                           xFract="0.68138093"
                           y3="2.24157"
                           yFract="0.28253466"
                           z3="3.69333"
                           zFract="0.12735049"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.75713"
                           xFract="0.6877921"
                           y3="0.23002"
                           yFract="0.02899246"
                           z3="3.75623"
                           zFract="0.12951936"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.69583"
                           xFract="0.01815316"
                           y3="1.89693"
                           yFract="0.23909513"
                           z3="4.48505"
                           zFract="0.15464996"/>
                     <atom elementType="Cu"
                           id="a38"
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                     <bond atomRefs2="a84 a87" order="S"/>
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                     <bond atomRefs2="a85 a92" order="S"/>
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                     <bond atomRefs2="a88 a89" order="S"/>
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                     <bond atomRefs2="a89 a90" order="S"/>
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                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
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                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.172">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.4504"
                           xFract="0.00653048"
                           y3="7.83533"
                           yFract="0.9875901"
                           z3="0.22077"
                           zFract="0.00761242"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.52781"
                           xFract="0.99320142"
                           y3="3.04407"
                           yFract="0.38368434"
                           z3="11.19184"
                           zFract="0.3859082"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.86845"
                           xFract="0.01139528"
                           y3="0.95062"
                           yFract="0.11981919"
                           z3="11.09628"
                           zFract="0.38261318"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.94478"
                           xFract="0.34036948"
                           y3="2.68057"
                           yFract="0.33786763"
                           z3="11.88061"
                           zFract="0.40965783"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.35638"
                           xFract="0.35366606"
                           y3="0.60332"
                           yFract="0.07604439"
                           z3="12.01338"
                           zFract="0.4142359"/>
                     <atom elementType="Cu"
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                           x3="7.36067"
                           xFract="0.68363946"
                           y3="2.23513"
                           yFract="0.28172295"
                           z3="12.66977"
                           zFract="0.43686902"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.68489"
                           xFract="0.67535762"
                           y3="0.26486"
                           yFract="0.0333838"
                           z3="12.72385"
                           zFract="0.43873376"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02866"
                           xFract="0.00199261"
                           y3="0.01534"
                           yFract="0.0019335"
                           z3="13.46215"
                           zFract="0.46419124"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.9710"
                           xFract="0.32277969"
                           y3="1.66238"
                           yFract="0.2095317"
                           z3="14.29563"
                           zFract="0.49293064"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.59235"
                           xFract="0.32177842"
                           y3="3.65805"
                           yFract="0.46107234"
                           z3="14.10005"
                           zFract="0.48618681"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.4340"
                           xFract="0.65672023"
                           y3="1.36716"
                           yFract="0.17232123"
                           z3="14.91088"
                           zFract="0.51414521"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.0142"
                           xFract="0.65120981"
                           y3="3.35715"
                           yFract="0.42314594"
                           z3="14.91548"
                           zFract="0.51430382"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.72974"
                           xFract="0.97858978"
                           y3="0.9868"
                           yFract="0.12437943"
                           z3="15.82294"
                           zFract="0.54559414"/>
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                           id="a19"
                           x3="10.40696"
                           xFract="0.9886729"
                           y3="2.94097"
                           yFract="0.37068928"
                           z3="15.72837"
                           zFract="0.54233325"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.02479"
                           xFract="0.305731"
                           y3="0.67259"
                           yFract="0.0847754"
                           z3="16.52576"
                           zFract="0.56982822"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.75345"
                           xFract="0.30767585"
                           y3="2.77047"
                           yFract="0.34919892"
                           z3="16.4393"
                           zFract="0.56684698"/>
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                           id="a22"
                           x3="1.69191"
                           xFract="0.00866553"
                           y3="1.98622"
                           yFract="0.25034953"
                           z3="13.49435"
                           zFract="0.46530154"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.73727"
                           xFract="0.02615372"
                           y3="1.86834"
                           yFract="0.23549156"
                           z3="0.25359"
                           zFract="0.00874409"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.66043"
                           xFract="0.3393247"
                           y3="3.56742"
                           yFract="0.44964905"
                           z3="0.76274"
                           zFract="0.0263002"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10559"
                           xFract="0.35265984"
                           y3="1.53089"
                           yFract="0.19295828"
                           z3="0.65899"
                           zFract="0.02272277"/>
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                           id="a29"
                           x3="8.13299"
                           xFract="0.67861235"
                           y3="3.23088"
                           yFract="0.40723047"
                           z3="1.4708"
                           zFract="0.05071497"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.51872"
                           xFract="0.67800141"
                           y3="1.25987"
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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               <molecule id="calculation.position.173">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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="7.83893"
                           yFract="0.98804385"
                           z3="0.23369"
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                           z3="9.60943"
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                           y3="3.30574"
                           yFract="0.41666606"
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                           yFract="0.16666693"
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                           xFract="0.9919675"
                           y3="3.05289"
                           yFract="0.38479604"
                           z3="11.19432"
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                           xFract="0.01063933"
                           y3="0.94718"
                           yFract="0.1193856"
                           z3="11.10457"
                           zFract="0.38289903"/>
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                           y3="2.68319"
                           yFract="0.33819786"
                           z3="11.8759"
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                           y3="0.59024"
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                           z3="12.01481"
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                           z3="12.72417"
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                           yFract="0.00189317"
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                           y3="3.67032"
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                           z3="14.10502"
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                           y3="1.36269"
                           yFract="0.17175781"
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                           y3="3.36122"
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                           z3="14.91797"
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                           y3="2.9435"
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                     <atomArray count="96" elementType="Cu"/>
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                           x3="3.98184"
                           xFract="0.3249402"
                           y3="1.65423"
                           yFract="0.20850445"
                           z3="14.30488"
                           zFract="0.49324959"/>
                     <atom elementType="Cu"
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                           xFract="0.32225523"
                           y3="3.68236"
                           yFract="0.46413645"
                           z3="14.11007"
                           zFract="0.48653231"/>
                     <atom elementType="Cu"
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                           x3="6.44213"
                           xFract="0.65860656"
                           y3="1.35841"
                           yFract="0.17121835"
                           z3="14.90141"
                           zFract="0.51381867"/>
                     <atom elementType="Cu"
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                           x3="8.0060"
                           xFract="0.64938945"
                           y3="3.36516"
                           yFract="0.42415555"
                           z3="14.9206"
                           zFract="0.51448036"/>
                     <atom elementType="Cu"
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                           xFract="0.9809466"
                           y3="0.9714"
                           yFract="0.12243837"
                           z3="15.80273"
                           zFract="0.54489727"/>
                     <atom elementType="Cu"
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                           x3="10.40154"
                           xFract="0.98745904"
                           y3="2.94637"
                           yFract="0.37136991"
                           z3="15.72175"
                           zFract="0.54210499"/>
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                           xFract="0.30620981"
                           y3="0.67786"
                           yFract="0.08543965"
                           z3="16.51919"
                           zFract="0.56960168"/>
                     <atom elementType="Cu"
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                           x3="4.74426"
                           xFract="0.30923017"
                           y3="2.7438"
                           yFract="0.34583734"
                           z3="16.43838"
                           zFract="0.56681526"/>
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                           xFract="0.00481167"
                           y3="2.00466"
                           yFract="0.25267377"
                           z3="13.48749"
                           zFract="0.46506499"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           xFract="0.66666692"
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                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           xFract="0.02449411"
                           y3="1.8714"
                           yFract="0.23587725"
                           z3="0.26257"
                           zFract="0.00905373"/>
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                           xFract="0.33791946"
                           y3="3.58432"
                           yFract="0.45177918"
                           z3="0.76431"
                           zFract="0.02635433"/>
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                           xFract="0.3527569"
                           y3="1.53332"
                           yFract="0.19326457"
                           z3="0.65784"
                           zFract="0.02268312"/>
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                           xFract="0.68054897"
                           y3="3.23018"
                           yFract="0.40714224"
                           z3="1.47392"
                           zFract="0.05082255"/>
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                           xFract="0.67854968"
                           y3="1.26232"
                           yFract="0.15910686"
                           z3="1.56109"
                           zFract="0.05382827"/>
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                           xFract="0.0012129"
                           y3="2.99145"
                           yFract="0.37705194"
                           z3="2.30333"
                           zFract="0.07942161"/>
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                           xFract="0.00602775"
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                           yFract="0.11735126"
                           z3="2.29568"
                           zFract="0.07915783"/>
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                           xFract="0.35458342"
                           y3="2.52916"
                           yFract="0.31878343"
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                           zFract="0.09927141"/>
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                           xFract="0.33998396"
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                           yFract="0.07473984"
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                           zFract="0.09664601"/>
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                           xFract="0.67640479"
                           y3="2.28411"
                           yFract="0.28789654"
                           z3="3.68816"
                           zFract="0.12717222"/>
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                           xFract="0.68543553"
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                           yFract="0.02972603"
                           z3="3.74699"
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                           xFract="0.01591701"
                           y3="1.92087"
                           yFract="0.24211261"
                           z3="4.44726"
                           zFract="0.15334691"/>
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                           xFract="0.01121882"
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                           yFract="0.99722232"
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                           zFract="0.15486271"/>
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                           xFract="0.35168054"
                           y3="1.51972"
                           yFract="0.19155038"
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                           xFract="0.34751931"
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                           yFract="0.44342251"
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                           zFract="0.18043949"/>
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                           yFract="0.16234617"
                           z3="5.87915"
                           zFract="0.20272021"/>
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                           xFract="0.66794448"
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                           yFract="0.41273099"
                           z3="5.90828"
                           zFract="0.20372465"/>
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                           xFract="0.0000005"
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                           zFract="0.22939247"/>
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                           xFract="0.00000048"
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                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
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                           xFract="0.33333382"
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                           yFract="0.08333346"
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                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
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                           zFract="0.25488063"/>
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                           xFract="0.61230891"
                           y3="0.54758"
                           yFract="0.06901874"
                           z3="17.00177"
                           zFract="0.58624163"/>
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                           xFract="0.62589021"
                           y3="2.42669"
                           yFract="0.30586778"
                           z3="17.12903"
                           zFract="0.59062971"/>
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                           xFract="0.0026197"
                           y3="3.91907"
                           yFract="0.49397214"
                           z3="0.15925"
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                           xFract="0.33333404"
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                           yFract="0.95833295"
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                           xFract="0.33333305"
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                           yFract="0.70833382"
                           z3="9.60943"
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
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                           xFract="0.66666738"
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                           yFract="0.87791991"
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                           xFract="0.6545287"
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                           yFract="0.79131184"
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                           xFract="-0.00000028"
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                           yFract="0.74999992"
                           z3="8.87024"
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                           xFract="0.66185699"
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                           yFract="0.54565237"
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                           xFract="0.99500003"
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                           yFract="0.49488469"
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                           yFract="0.71665645"
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                           xFract="0.98820871"
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                           xFract="0.9747847"
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                           xFract="0.3060252"
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                           yFract="0.8411594"
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                           xFract="0.97869202"
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                           yFract="0.7547883"
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                           xFract="0.00000097"
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                           yFract="0.49999953"
                           z3="8.87024"
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                           xFract="0.66666563"
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                           xFract="0.66666689"
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                           yFract="0.75616973"
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                           xFract="0.66874523"
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                           xFract="0.00432563"
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                           yFract="0.86874522"
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                           xFract="0.99164751"
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                           yFract="0.63397841"
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                           yFract="0.82664679"
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                           xFract="0.33818665"
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                           xFract="0.678491"
                           y3="6.22051"
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                           yFract="0.52577788"
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                           xFract="0.01581347"
                           y3="5.86462"
                           yFract="0.73919549"
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                           xFract="0.01396642"
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                           yFract="0.70698389"
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                           xFract="-0.00000078"
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                           yFract="0.81307824"
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                  <bondArray>
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                           xFract="0.98975466"
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                           yFract="0.38669299"
                           z3="11.19894"
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                     <atom elementType="Cu"
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                           xFract="0.00898762"
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                           yFract="0.11877807"
                           z3="11.12185"
                           zFract="0.38349486"/>
                     <atom elementType="Cu"
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                           xFract="0.33845266"
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                           yFract="0.33865666"
                           z3="11.86738"
                           zFract="0.40920164"/>
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                           xFract="0.35760096"
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                           yFract="0.0715333"
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                           xFract="-0.00000002"
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                           xFract="0.67775735"
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                           yFract="0.0330208"
                           z3="12.72332"
                           zFract="0.43871549"/>
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                           xFract="0.00237812"
                           y3="0.01524"
                           yFract="0.0019209"
                           z3="13.42487"
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                           xFract="0.32604875"
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                           yFract="0.20802801"
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                           zFract="0.49338165"/>
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                           xFract="0.32249636"
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                           yFract="0.46561494"
                           z3="14.11515"
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                           xFract="0.65948615"
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                           yFract="0.17071165"
                           z3="14.89649"
                           zFract="0.51364902"/>
                     <atom elementType="Cu"
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                           xFract="0.64854473"
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                           yFract="0.42462947"
                           z3="14.92335"
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                     <atom elementType="Cu"
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                           xFract="0.98205105"
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                           yFract="0.12158884"
                           z3="15.79241"
                           zFract="0.54454143"/>
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                           xFract="0.9868302"
                           y3="2.94952"
                           yFract="0.37176695"
                           z3="15.71889"
                           zFract="0.54200637"/>
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                           xFract="0.30633605"
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                           yFract="0.0858808"
                           z3="16.51533"
                           zFract="0.56946859"/>
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                           xFract="0.30982173"
                           y3="2.73143"
                           yFract="0.34427819"
                           z3="16.4373"
                           zFract="0.56677802"/>
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                           xFract="0.00285004"
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                           yFract="0.25372875"
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                           zFract="0.46492604"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.6666669"
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                           xFract="0.66666692"
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                           xFract="0.02362289"
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                           xFract="0.35279769"
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                           yFract="0.40712711"
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                           zFract="0.05086668"/>
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                           yFract="0.15925937"
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                           xFract="0.00245569"
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                           yFract="0.28962586"
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                           xFract="0.01526067"
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                           xFract="0.00933572"
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               </molecule>
               <molecule id="calculation.position.176">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.46747"
                           xFract="0.00713916"
                           y3="7.8502"
                           yFract="0.98946436"
                           z3="0.26979"
                           zFract="0.00930269"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.51654"
                           xFract="0.98878861"
                           y3="3.07403"
                           yFract="0.38746059"
                           z3="11.20103"
                           zFract="0.38622508"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.83401"
                           xFract="0.00810805"
                           y3="0.94104"
                           yFract="0.1186117"
                           z3="11.13065"
                           zFract="0.3837983"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.93031"
                           xFract="0.33785244"
                           y3="2.68781"
                           yFract="0.33878018"
                           z3="11.86368"
                           zFract="0.40907406"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.35842"
                           xFract="0.35846664"
                           y3="0.55821"
                           yFract="0.07035858"
                           z3="12.01567"
                           zFract="0.41431486"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.36092"
                           xFract="0.67957343"
                           y3="2.27576"
                           yFract="0.28684408"
                           z3="12.64791"
                           zFract="0.43611526"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.70737"
                           xFract="0.67833852"
                           y3="0.26283"
                           yFract="0.03312794"
                           z3="12.72214"
                           zFract="0.4386748"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03245"
                           xFract="0.00241529"
                           y3="0.01579"
                           yFract="0.00199022"
                           z3="13.41232"
                           zFract="0.46247304"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.9938"
                           xFract="0.32715634"
                           y3="1.6469"
                           yFract="0.20758055"
                           z3="14.31189"
                           zFract="0.49349131"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.63877"
                           xFract="0.32273359"
                           y3="3.70543"
                           yFract="0.46704427"
                           z3="14.12021"
                           zFract="0.48688195"/>
                     <atom elementType="Cu"
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                           xFract="0.66031673"
                           y3="1.35066"
                           yFract="0.17024151"
                           z3="14.89149"
                           zFract="0.51347662"/>
                     <atom elementType="Cu"
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                           x3="7.99876"
                           xFract="0.64775824"
                           y3="3.37247"
                           yFract="0.42507692"
                           z3="14.92617"
                           zFract="0.51467242"/>
                     <atom elementType="Cu"
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                           xFract="0.98309639"
                           y3="0.95869"
                           yFract="0.12083636"
                           z3="15.78195"
                           zFract="0.54418075"/>
                     <atom elementType="Cu"
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                           x3="10.39668"
                           xFract="0.98619838"
                           y3="2.95292"
                           yFract="0.3721955"
                           z3="15.71632"
                           zFract="0.54191775"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.04054"
                           xFract="0.30638338"
                           y3="0.68541"
                           yFract="0.08639127"
                           z3="16.5111"
                           zFract="0.56932273"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.73334"
                           xFract="0.31030061"
                           y3="2.71981"
                           yFract="0.34281357"
                           z3="16.43584"
                           zFract="0.56672767"/>
                     <atom elementType="Cu"
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                           x3="1.65719"
                           xFract="0.00089389"
                           y3="2.02077"
                           yFract="0.25470433"
                           z3="13.47909"
                           zFract="0.46477535"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.71476"
                           xFract="0.02273653"
                           y3="1.87466"
                           yFract="0.23628815"
                           z3="0.26923"
                           zFract="0.00928338"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.66541"
                           xFract="0.33645185"
                           y3="3.60201"
                           yFract="0.45400888"
                           z3="0.76599"
                           zFract="0.02641226"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11221"
                           xFract="0.35283003"
                           y3="1.53731"
                           yFract="0.19376748"
                           z3="0.65723"
                           zFract="0.02266209"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.16055"
                           xFract="0.68209356"
                           y3="3.23011"
                           yFract="0.40713341"
                           z3="1.47627"
                           zFract="0.05090358"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.53025"
                           xFract="0.67892922"
                           y3="1.26479"
                           yFract="0.15941818"
                           z3="1.54543"
                           zFract="0.0532883"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.45587"
                           xFract="0.00377264"
                           y3="2.9704"
                           yFract="0.37439873"
                           z3="2.29847"
                           zFract="0.07925403"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.80033"
                           xFract="0.00489452"
                           y3="0.93166"
                           yFract="0.11742941"
                           z3="2.29292"
                           zFract="0.07906266"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.93791"
                           xFract="0.35433164"
                           y3="2.53369"
                           yFract="0.31935441"
                           z3="2.86934"
                           zFract="0.09893832"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.24453"
                           xFract="0.33786148"
                           y3="0.62307"
                           yFract="0.07853374"
                           z3="2.80727"
                           zFract="0.09679807"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.33709"
                           xFract="0.67306197"
                           y3="2.31115"
                           yFract="0.29130475"
                           z3="3.68651"
                           zFract="0.12711533"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.73045"
                           xFract="0.68337391"
                           y3="0.24116"
                           yFract="0.03039658"
                           z3="3.74156"
                           zFract="0.12901352"/>
                     <atom elementType="Cu"
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                           x3="1.69779"
                           xFract="0.01464719"
                           y3="1.9341"
                           yFract="0.24378016"
                           z3="4.42338"
                           zFract="0.1525235"/>
                     <atom elementType="Cu"
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                           x3="6.52664"
                           xFract="0.00749593"
                           y3="7.91913"
                           yFract="0.99815252"
                           z3="4.49838"
                           zFract="0.15510959"/>
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                           xFract="0.34866384"
                           y3="1.52126"
                           yFract="0.19174448"
                           z3="5.21855"
                           zFract="0.17994193"/>
                     <atom elementType="Cu"
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                           zFract="0.20253298"/>
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                           y3="3.27463"
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                           zFract="0.20324812"/>
                     <atom elementType="Cu"
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                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
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                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           xFract="0.33333382"
                           y3="0.66115"
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                     <atom elementType="Cu"
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                           xFract="0.33333257"
                           y3="2.6446"
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                     <atom elementType="Cu"
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                           xFract="0.61392744"
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                           yFract="0.06721632"
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                     <atom elementType="Cu"
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                           xFract="0.63093807"
                           y3="2.42339"
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                     <atom elementType="Cu"
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                           xFract="0.00351809"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
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                     <atom elementType="Cu"
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                           xFract="0.66666613"
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                           yFract="0.91666685"
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                     <atom elementType="Cu"
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                           yFract="0.66666645"
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                     <atom elementType="Cu"
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                           y3="6.96865"
                           yFract="0.87835097"
                           z3="11.14946"
                           zFract="0.38444689"/>
                     <atom elementType="Cu"
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                           x3="4.06504"
                           xFract="0.00797368"
                           y3="4.89956"
                           yFract="0.61755624"
                           z3="11.1269"
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                     <atom elementType="Cu"
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                           xFract="0.32756263"
                           y3="6.64212"
                           yFract="0.83719409"
                           z3="11.86981"
                           zFract="0.40928543"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.52579"
                           xFract="0.33437324"
                           y3="4.67637"
                           yFract="0.58942466"
                           z3="11.8788"
                           zFract="0.40959541"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.41992"
                           xFract="0.65213176"
                           y3="6.2944"
                           yFract="0.79336634"
                           z3="12.62003"
                           zFract="0.43515392"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.90417"
                           xFract="0.66279431"
                           y3="4.33225"
                           yFract="0.54605067"
                           z3="12.72848"
                           zFract="0.43889341"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.27149"
                           xFract="0.99517458"
                           y3="3.93532"
                           yFract="0.49602034"
                           z3="13.47047"
                           zFract="0.46447812"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.16542"
                           xFract="0.31158701"
                           y3="5.68573"
                           yFract="0.71664763"
                           z3="14.0483"
                           zFract="0.4844024"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.86399"
                           xFract="0.33172215"
                           y3="7.56636"
                           yFract="0.95368826"
                           z3="14.24203"
                           zFract="0.49108245"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.70638"
                           xFract="0.66383216"
                           y3="5.30446"
                           yFract="0.66859113"
                           z3="15.03922"
                           zFract="0.51857052"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.23621"
                           xFract="0.65357037"
                           y3="7.27988"
                           yFract="0.9175794"
                           z3="14.87692"
                           zFract="0.51297422"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="12.1502"
                           xFract="0.98791505"
                           y3="5.08351"
                           yFract="0.64074189"
                           z3="15.75652"
                           zFract="0.5433039"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="13.6367"
                           xFract="0.97731565"
                           y3="7.00921"
                           yFract="0.88346329"
                           z3="15.58575"
                           zFract="0.53741554"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.33539"
                           xFract="0.30744825"
                           y3="4.7102"
                           yFract="0.5936887"
                           z3="16.40157"
                           zFract="0.565546"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.92985"
                           xFract="0.30522351"
                           y3="6.68507"
                           yFract="0.84260764"
                           z3="16.36156"
                           zFract="0.56416641"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="12.81458"
                           xFract="0.97838175"
                           y3="5.99175"
                           yFract="0.75521937"
                           z3="13.41441"
                           zFract="0.46254511"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s8;s4s5s8;s3s7;s8s9s10;s7;s9;s8s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16s20;s9s13s14;s7s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26;s26s31;s27s28s30s31;s28s31s32s33;s29s30s33;s30s33s34s35;s31s32s34;;s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s6s50s51s52;s51;s2s8s54;s50s51s53s54;s2s4s8s10s15s51s54s55s56;s52s53s56;s2s51s54s55;s6s10s17s56s57s58;s6s19s58s60;s15s17s56s57s60;s56s58s62;s17s19s60s61s63;s58s63s64;s64s65;s65s66;s15s17s21s48s62;s62s63s64s68;s58s61s65s66s67;s2s3s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;;s1;s1s27s29s75;s74s75;s29s75s76s77;s1s38s76;s74s77s78;s38s75s76s78s79;s27s29s33s35s40s76s79s81;s77s78s80;s29s35s42s78s82s83;s38s40s79s82;s31s33s37s39s40s44s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.177">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.47243"
                           xFract="0.00736248"
                           y3="7.85406"
                           yFract="0.98995089"
                           z3="0.2804"
                           zFract="0.00966853"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.51369"
                           xFract="0.98792844"
                           y3="3.07907"
                           yFract="0.38809585"
                           z3="11.20296"
                           zFract="0.38629163"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.8262"
                           xFract="0.00720001"
                           y3="0.94048"
                           yFract="0.11854111"
                           z3="11.13943"
                           zFract="0.38410104"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.9260"
                           xFract="0.33727782"
                           y3="2.68823"
                           yFract="0.33883312"
                           z3="11.86044"
                           zFract="0.40896234"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.35705"
                           xFract="0.35908295"
                           y3="0.55042"
                           yFract="0.0693767"
                           z3="12.01484"
                           zFract="0.41428624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.3602"
                           xFract="0.67838945"
                           y3="2.28662"
                           yFract="0.28821291"
                           z3="12.64234"
                           zFract="0.4359232"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.71254"
                           xFract="0.67879852"
                           y3="0.2646"
                           yFract="0.03335103"
                           z3="12.72045"
                           zFract="0.43861653"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03304"
                           xFract="0.00240345"
                           y3="0.01663"
                           yFract="0.0020961"
                           z3="13.39981"
                           zFract="0.46204168"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.99995"
                           xFract="0.32824658"
                           y3="1.64362"
                           yFract="0.20716713"
                           z3="14.31437"
                           zFract="0.49357682"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.64949"
                           xFract="0.3229614"
                           y3="3.7163"
                           yFract="0.46841436"
                           z3="14.12523"
                           zFract="0.48705504"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.45316"
                           xFract="0.66109001"
                           y3="1.34729"
                           yFract="0.16981675"
                           z3="14.88645"
                           zFract="0.51330283"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.99561"
                           xFract="0.64703647"
                           y3="3.37577"
                           yFract="0.42549287"
                           z3="14.92902"
                           zFract="0.5147707"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.74706"
                           xFract="0.98407948"
                           y3="0.95357"
                           yFract="0.12019102"
                           z3="15.77137"
                           zFract="0.54381594"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.39454"
                           xFract="0.98557412"
                           y3="2.95649"
                           yFract="0.37264547"
                           z3="15.7140"
                           zFract="0.54183776"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.04403"
                           xFract="0.30635558"
                           y3="0.68996"
                           yFract="0.08696477"
                           z3="16.5065"
                           zFract="0.56916412"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.72754"
                           xFract="0.31067334"
                           y3="2.70901"
                           yFract="0.3414523"
                           z3="16.43405"
                           zFract="0.56666595"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.74472"
                           xFract="0.99895953"
                           y3="2.02788"
                           yFract="0.25560049"
                           z3="13.47443"
                           zFract="0.46461467"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.70891"
                           xFract="0.02184669"
                           y3="1.87632"
                           yFract="0.23649738"
                           z3="0.27155"
                           zFract="0.00936337"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.66678"
                           xFract="0.3357105"
                           y3="3.61104"
                           yFract="0.45514705"
                           z3="0.76686"
                           zFract="0.02644226"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11449"
                           xFract="0.35285548"
                           y3="1.53985"
                           yFract="0.19408763"
                           z3="0.65708"
                           zFract="0.02265691"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.16559"
                           xFract="0.68269179"
                           y3="3.23035"
                           yFract="0.40716366"
                           z3="1.47714"
                           zFract="0.05093358"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.53217"
                           xFract="0.67902819"
                           y3="1.26616"
                           yFract="0.15959086"
                           z3="1.53691"
                           zFract="0.05299452"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.45819"
                           xFract="0.00514817"
                           y3="2.9596"
                           yFract="0.37303747"
                           z3="2.29598"
                           zFract="0.07916817"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.7963"
                           xFract="0.00432221"
                           y3="0.9324"
                           yFract="0.11752268"
                           z3="2.29194"
                           zFract="0.07902887"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.93794"
                           xFract="0.35405704"
                           y3="2.53645"
                           yFract="0.31970228"
                           z3="2.86582"
                           zFract="0.09881695"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.24839"
                           xFract="0.33686599"
                           y3="0.63767"
                           yFract="0.08037397"
                           z3="2.81104"
                           zFract="0.09692806"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.33417"
                           xFract="0.67140765"
                           y3="2.32398"
                           yFract="0.29292188"
                           z3="3.68605"
                           zFract="0.12709947"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.72364"
                           xFract="0.6822193"
                           y3="0.24427"
                           yFract="0.03078857"
                           z3="3.73895"
                           zFract="0.12892353"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.69768"
                           xFract="0.01407296"
                           y3="1.93966"
                           yFract="0.24448096"
                           z3="4.41218"
                           zFract="0.15213731"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.51498"
                           xFract="0.00570707"
                           y3="7.92259"
                           yFract="0.99858863"
                           z3="4.5016"
                           zFract="0.15522062"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.05383"
                           xFract="0.34710559"
                           y3="1.52258"
                           yFract="0.19191086"
                           z3="5.21667"
                           zFract="0.1798771"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.65939"
                           xFract="0.34444874"
                           y3="3.51533"
                           yFract="0.44308346"
                           z3="5.20603"
                           zFract="0.17951022"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.49662"
                           xFract="0.6702304"
                           y3="1.30987"
                           yFract="0.16510021"
                           z3="5.87177"
                           zFract="0.20246574"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.0628"
                           xFract="0.66550438"
                           y3="3.27491"
                           yFract="0.41278015"
                           z3="5.8882"
                           zFract="0.20303227"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.4082"
                           xFract="0.61495725"
                           y3="0.52499"
                           yFract="0.06617142"
                           z3="16.99665"
                           zFract="0.58606508"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.10692"
                           xFract="0.63346933"
                           y3="2.4219"
                           yFract="0.30526404"
                           z3="17.12634"
                           zFract="0.59053695"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.23784"
                           xFract="0.00403721"
                           y3="3.92549"
                           yFract="0.49478134"
                           z3="0.16518"
                           zFract="0.00569561"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.70499"
                           xFract="0.00173004"
                           y3="6.9700"
                           yFract="0.87852113"
                           z3="11.15985"
                           zFract="0.38480515"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="4.06239"
                           xFract="0.00797111"
                           y3="4.89634"
                           yFract="0.61715038"
                           z3="11.12754"
                           zFract="0.38369106"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.07499"
                           xFract="0.32774587"
                           y3="6.63947"
                           yFract="0.83686007"
                           z3="11.86956"
                           zFract="0.40927681"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.52499"
                           xFract="0.33418773"
                           y3="4.67723"
                           yFract="0.58953305"
                           z3="11.88029"
                           zFract="0.40964679"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.4179"
                           xFract="0.65119259"
                           y3="6.30124"
                           yFract="0.79422848"
                           z3="12.61966"
                           zFract="0.43514116"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.90878"
                           xFract="0.66322246"
                           y3="4.33365"
                           yFract="0.54622713"
                           z3="12.72651"
                           zFract="0.43882548"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.27657"
                           xFract="0.99528567"
                           y3="3.94044"
                           yFract="0.49666568"
                           z3="13.47083"
                           zFract="0.46449054"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.18695"
                           xFract="0.31429631"
                           y3="5.68523"
                           yFract="0.7165846"
                           z3="14.04389"
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                     <bond atomRefs2="a66 a70" order="S"/>
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                     <bond atomRefs2="a69 a95" order="S"/>
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                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a74 a80" order="S"/>
                     <bond atomRefs2="a74 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a76 a79" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s8;s4s5s8;s3s7;s8s9s10;s7;s9;s8s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s16s20;s6s10s17s19;s7s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26;s26s31;s27s28s30s31;s28s31s32s33;s29s30s33;s30s33s34s35;s31s32s34;;s34s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s6s50s51s52;s51;s2s8s54;s50s51s53s54;s2s4s8s10s15s51s54s55s56;s52s53s56;s2s51s54s55;s6s10s17s22s53s56s57s58;s6s19s22s58s60;s15s17s56s57s60;s56s58s62;s17s19s60s61s63;s58s63s64;s64s65;s65s66;s15s17s21s48s62;s62s63s64s68;s58s61s65s66s67;s2s3s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;;s1;s1s27s29s75;s74s75;s29s75s76s77;s1s38s76;s74s77s78;s38s75s76s78s79;s27s29s33s35s40s76s79s81;s77s78s80;s29s35s42s78s82s83;s38s40s79s82;s31s33s37s39s40s44s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s88;s72s83s88s89;s40s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.178">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.47768"
                           xFract="0.00761758"
                           y3="7.85796"
                           yFract="0.99044245"
                           z3="0.29001"
                           zFract="0.0099999"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.51083"
                           xFract="0.98717593"
                           y3="3.08303"
                           yFract="0.38859498"
                           z3="11.20473"
                           zFract="0.38635266"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.81885"
                           xFract="0.00627315"
                           y3="0.94067"
                           yFract="0.11856506"
                           z3="11.1481"
                           zFract="0.38439999"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.92146"
                           xFract="0.33673227"
                           y3="2.68808"
                           yFract="0.33881422"
                           z3="11.85768"
                           zFract="0.40886717"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.35494"
                           xFract="0.35944553"
                           y3="0.54424"
                           yFract="0.06859775"
                           z3="12.01347"
                           zFract="0.414239"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.35911"
                           xFract="0.67713961"
                           y3="2.29768"
                           yFract="0.28960695"
                           z3="12.6368"
                           zFract="0.43573217"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.71744"
                           xFract="0.67913544"
                           y3="0.26726"
                           yFract="0.03368631"
                           z3="12.71825"
                           zFract="0.43854067"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03343"
                           xFract="0.00233868"
                           y3="0.01775"
                           yFract="0.00223727"
                           z3="13.38743"
                           zFract="0.4616148"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.00607"
                           xFract="0.32930387"
                           y3="1.64063"
                           yFract="0.20679026"
                           z3="14.31606"
                           zFract="0.49363509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.65968"
                           xFract="0.32317619"
                           y3="3.72665"
                           yFract="0.46971891"
                           z3="14.13014"
                           zFract="0.48722434"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.45649"
                           xFract="0.66180275"
                           y3="1.3443"
                           yFract="0.16943988"
                           z3="14.88138"
                           zFract="0.51312801"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.99284"
                           xFract="0.64639188"
                           y3="3.37877"
                           yFract="0.425871"
                           z3="14.93187"
                           zFract="0.51486897"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.75108"
                           xFract="0.98499742"
                           y3="0.94939"
                           yFract="0.11966416"
                           z3="15.76068"
                           zFract="0.54344734"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.39264"
                           xFract="0.98496639"
                           y3="2.96019"
                           yFract="0.37311183"
                           z3="15.7119"
                           zFract="0.54176535"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.04731"
                           xFract="0.30625547"
                           y3="0.69497"
                           yFract="0.08759625"
                           z3="16.50153"
                           zFract="0.56899274"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.72166"
                           xFract="0.31094948"
                           y3="2.69907"
                           yFract="0.34019943"
                           z3="16.43194"
                           zFract="0.5665932"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.73465"
                           xFract="0.99706655"
                           y3="2.03432"
                           yFract="0.25641221"
                           z3="13.46952"
                           zFract="0.46444537"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.70311"
                           xFract="0.02096303"
                           y3="1.87798"
                           yFract="0.23670662"
                           z3="0.27312"
                           zFract="0.00941751"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.66825"
                           xFract="0.33497445"
                           y3="3.62014"
                           yFract="0.45629404"
                           z3="0.76775"
                           zFract="0.02647295"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11697"
                           xFract="0.35287135"
                           y3="1.54273"
                           yFract="0.19445063"
                           z3="0.65702"
                           zFract="0.02265485"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.16977"
                           xFract="0.68316263"
                           y3="3.2308"
                           yFract="0.40722038"
                           z3="1.47781"
                           zFract="0.05095668"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.53362"
                           xFract="0.67905399"
                           y3="1.26768"
                           yFract="0.15978245"
                           z3="1.52804"
                           zFract="0.05268867"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.46086"
                           xFract="0.00656389"
                           y3="2.94883"
                           yFract="0.37167998"
                           z3="2.29344"
                           zFract="0.07908059"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.79249"
                           xFract="0.00374178"
                           y3="0.93349"
                           yFract="0.11766007"
                           z3="2.29135"
                           zFract="0.07900852"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.93748"
                           xFract="0.35368765"
                           y3="2.53955"
                           yFract="0.32009302"
                           z3="2.86315"
                           zFract="0.09872488"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.25234"
                           xFract="0.33593203"
                           y3="0.65177"
                           yFract="0.08215118"
                           z3="2.81575"
                           zFract="0.09709047"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.33096"
                           xFract="0.66977701"
                           y3="2.33622"
                           yFract="0.29446465"
                           z3="3.68577"
                           zFract="0.12708981"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.71651"
                           xFract="0.68099392"
                           y3="0.24769"
                           yFract="0.03121964"
                           z3="3.73635"
                           zFract="0.12883387"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.69723"
                           xFract="0.01353338"
                           y3="1.94446"
                           yFract="0.24508597"
                           z3="4.4016"
                           zFract="0.1517725"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.50365"
                           xFract="0.00397409"
                           y3="7.9259"
                           yFract="0.99900583"
                           z3="4.5045"
                           zFract="0.15532062"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.04243"
                           xFract="0.34552833"
                           y3="1.52426"
                           yFract="0.19212261"
                           z3="5.21425"
                           zFract="0.17979366"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.65042"
                           xFract="0.34330568"
                           y3="3.51568"
                           yFract="0.44312757"
                           z3="5.19625"
                           zFract="0.17917299"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.4975"
                           xFract="0.66965845"
                           y3="1.31662"
                           yFract="0.165951"
                           z3="5.87033"
                           zFract="0.20241609"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.05723"
                           xFract="0.6647671"
                           y3="3.2754"
                           yFract="0.41284191"
                           z3="5.88242"
                           zFract="0.20283297"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.41039"
                           xFract="0.61613421"
                           y3="0.5160"
                           yFract="0.06503829"
                           z3="16.99494"
                           zFract="0.58600612"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.12618"
                           xFract="0.63599408"
                           y3="2.42045"
                           yFract="0.30508127"
                           z3="17.12435"
                           zFract="0.59046833"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.24403"
                           xFract="0.00459595"
                           y3="3.92753"
                           yFract="0.49503846"
                           z3="0.16761"
                           zFract="0.0057794"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
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                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s8;s4s5s8;s3s7;s8s9s10;s7;s9;s8s10s14;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s15s20;s6s10s17s19;s7s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26;s26s31;s27s28s30s31;s28s31s32s33;s29s30s33;s30s33s34s35;s31s32s34;;s34s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s6s50s51s52;s51;s2s8s54;s50s51s53s54;s2s4s8s10s15s51s54s55s56;s52s53s56;s2s51s54s55;s6s10s17s22s53s56s57s58;s6s19s22s58s60;s15s17s56s57s60;s56s58s62;s17s19s60s61s63;s58s63s64;s64s65;s65s66;s15s17s21s48s62;s62s63s64s68;s58s61s65s66s67;s2s3s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;;s1;s1s27s29s75;s74s75;s29s75s76s77;s1s38s76;s74s77s78;s38s75s76s78s79;s27s29s33s35s40s76s79s81;s77s78s80;s29s35s42s78s82s83;s38s40s79s82;s31s33s37s39s40s44s85;s38s40s42s81s82s84s85;s38s81s83s87;s42s72s73s83s84s88;s72s83s88s89;s40s44s46s59s71s85s86;s38s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.179">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.48325"
                           xFract="0.0079122"
                           y3="7.86186"
                           yFract="0.99093402"
                           z3="0.29845"
                           zFract="0.01029092"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.50798"
                           xFract="0.98653558"
                           y3="3.08589"
                           yFract="0.38895546"
                           z3="11.2063"
                           zFract="0.3864068"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.81202"
                           xFract="0.00533186"
                           y3="0.94164"
                           yFract="0.11868732"
                           z3="11.15657"
                           zFract="0.38469205"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.91671"
                           xFract="0.33621827"
                           y3="2.68736"
                           yFract="0.33872346"
                           z3="11.85543"
                           zFract="0.40878959"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.35207"
                           xFract="0.35954182"
                           y3="0.53977"
                           yFract="0.06803434"
                           z3="12.01156"
                           zFract="0.41417314"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.35762"
                           xFract="0.67582423"
                           y3="2.3089"
                           yFract="0.29102115"
                           z3="12.63133"
                           zFract="0.43554356"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.72202"
                           xFract="0.67934611"
                           y3="0.27078"
                           yFract="0.03412998"
                           z3="12.71556"
                           zFract="0.43844791"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03362"
                           xFract="0.00222097"
                           y3="0.01915"
                           yFract="0.00241373"
                           z3="13.37524"
                           zFract="0.46119448"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.01209"
                           xFract="0.33031957"
                           y3="1.63793"
                           yFract="0.20644994"
                           z3="14.31692"
                           zFract="0.49366475"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.66927"
                           xFract="0.32337537"
                           y3="3.73642"
                           yFract="0.47095035"
                           z3="14.13491"
                           zFract="0.48738882"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.45965"
                           xFract="0.66245315"
                           y3="1.34172"
                           yFract="0.16911469"
                           z3="14.87631"
                           zFract="0.51295319"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.9905"
                           xFract="0.64583266"
                           y3="3.38145"
                           yFract="0.42620879"
                           z3="14.93468"
                           zFract="0.51496586"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.75537"
                           xFract="0.98584788"
                           y3="0.94621"
                           yFract="0.11926334"
                           z3="15.7499"
                           zFract="0.54307563"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.39102"
                           xFract="0.98438617"
                           y3="2.96396"
                           yFract="0.37358701"
                           z3="15.70998"
                           zFract="0.54169914"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.05036"
                           xFract="0.30608763"
                           y3="0.70037"
                           yFract="0.08827688"
                           z3="16.49622"
                           zFract="0.56880965"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.71581"
                           xFract="0.31113958"
                           y3="2.69002"
                           yFract="0.33905874"
                           z3="16.42955"
                           zFract="0.56651079"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.72449"
                           xFract="0.99522698"
                           y3="2.04012"
                           yFract="0.25714326"
                           z3="13.46441"
                           zFract="0.46426917"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.69741"
                           xFract="0.02009272"
                           y3="1.87963"
                           yFract="0.23691459"
                           z3="0.27392"
                           zFract="0.00944509"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.66984"
                           xFract="0.3342512"
                           y3="3.62926"
                           yFract="0.45744356"
                           z3="0.76865"
                           zFract="0.02650398"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11963"
                           xFract="0.35287819"
                           y3="1.54592"
                           yFract="0.19485271"
                           z3="0.65702"
                           zFract="0.02265485"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.17306"
                           xFract="0.68350238"
                           y3="3.23146"
                           yFract="0.40730357"
                           z3="1.47827"
                           zFract="0.05097254"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.53455"
                           xFract="0.67899339"
                           y3="1.26942"
                           yFract="0.16000176"
                           z3="1.51888"
                           zFract="0.05237282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.46386"
                           xFract="0.00800424"
                           y3="2.93822"
                           yFract="0.37034266"
                           z3="2.29083"
                           zFract="0.07899059"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.78893"
                           xFract="0.00315491"
                           y3="0.93495"
                           yFract="0.11784409"
                           z3="2.29121"
                           zFract="0.0790037"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.93659"
                           xFract="0.35323187"
                           y3="2.54298"
                           yFract="0.32052535"
                           z3="2.8613"
                           zFract="0.09866109"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.25638"
                           xFract="0.33507373"
                           y3="0.66523"
                           yFract="0.08384772"
                           z3="2.8213"
                           zFract="0.09728184"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.32746"
                           xFract="0.6681761"
                           y3="2.34781"
                           yFract="0.29592549"
                           z3="3.68562"
                           zFract="0.12708464"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.70911"
                           xFract="0.67970393"
                           y3="0.25142"
                           yFract="0.03168978"
                           z3="3.73375"
                           zFract="0.12874422"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.69636"
                           xFract="0.01302159"
                           y3="1.94847"
                           yFract="0.2455914"
                           z3="4.39172"
                           zFract="0.15143183"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.49267"
                           xFract="0.00229845"
                           y3="7.92907"
                           yFract="0.99940539"
                           z3="4.50705"
                           zFract="0.15540854"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.03125"
                           xFract="0.34394395"
                           y3="1.52628"
                           yFract="0.19237722"
                           z3="5.21131"
                           zFract="0.17969228"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.6415"
                           xFract="0.34210527"
                           y3="3.51666"
                           yFract="0.44325109"
                           z3="5.18618"
                           zFract="0.17882577"/>
                     <atom elementType="Cu"
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                           x3="6.49833"
                           xFract="0.66910855"
                           y3="1.32309"
                           yFract="0.1667665"
                           z3="5.86941"
                           zFract="0.20238437"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.0522"
                           xFract="0.66407331"
                           y3="3.27612"
                           yFract="0.41293266"
                           z3="5.87716"
                           zFract="0.2026516"/>
                     <atom elementType="Cu"
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                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
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                     <bond atomRefs2="a78 a83" order="S"/>
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                     <bond atomRefs2="a79 a85" order="S"/>
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                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
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                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
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                     <bond atomRefs2="a84 a89" order="S"/>
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                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
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                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.180">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.48916"
                           xFract="0.00824881"
                           y3="7.86576"
                           yFract="0.99142559"
                           z3="0.30558"
                           zFract="0.01053677"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.50515"
                           xFract="0.98601063"
                           y3="3.08763"
                           yFract="0.38917478"
                           z3="11.20767"
                           zFract="0.38645404"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.80575"
                           xFract="0.00438309"
                           y3="0.94337"
                           yFract="0.11890538"
                           z3="11.16477"
                           zFract="0.3849748"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.91175"
                           xFract="0.33573378"
                           y3="2.68609"
                           yFract="0.33856339"
                           z3="11.85372"
                           zFract="0.40873063"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.34848"
                           xFract="0.35937274"
                           y3="0.53705"
                           yFract="0.0676915"
                           z3="12.00911"
                           zFract="0.41408866"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.35571"
                           xFract="0.67444288"
                           y3="2.32026"
                           yFract="0.292453"
                           z3="12.62595"
                           zFract="0.43535805"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.72622"
                           xFract="0.67942718"
                           y3="0.27512"
                           yFract="0.03467701"
                           z3="12.71238"
                           zFract="0.43833826"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03355"
                           xFract="0.00204595"
                           y3="0.0208"
                           yFract="0.0026217"
                           z3="13.36331"
                           zFract="0.46078312"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.01793"
                           xFract="0.33127977"
                           y3="1.63556"
                           yFract="0.20615122"
                           z3="14.31688"
                           zFract="0.49366337"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.67819"
                           xFract="0.32355332"
                           y3="3.74558"
                           yFract="0.4721049"
                           z3="14.13951"
                           zFract="0.48754743"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.46262"
                           xFract="0.66303572"
                           y3="1.33958"
                           yFract="0.16884496"
                           z3="14.87127"
                           zFract="0.51277941"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.98863"
                           xFract="0.64537081"
                           y3="3.38374"
                           yFract="0.42649743"
                           z3="14.93741"
                           zFract="0.51505999"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.75997"
                           xFract="0.98662872"
                           y3="0.9441"
                           yFract="0.11899739"
                           z3="15.73902"
                           zFract="0.54270048"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.3897"
                           xFract="0.98383999"
                           y3="2.96776"
                           yFract="0.37406598"
                           z3="15.70821"
                           zFract="0.54163811"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.05317"
                           xFract="0.30585586"
                           y3="0.70611"
                           yFract="0.08900037"
                           z3="16.49056"
                           zFract="0.56861449"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.71008"
                           xFract="0.31125374"
                           y3="2.68187"
                           yFract="0.33803149"
                           z3="16.42692"
                           zFract="0.5664201"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.71433"
                           xFract="0.99345296"
                           y3="2.04527"
                           yFract="0.25779238"
                           z3="13.45915"
                           zFract="0.4640878"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.69187"
                           xFract="0.01924519"
                           y3="1.88125"
                           yFract="0.23711878"
                           z3="0.2739"
                           zFract="0.0094444"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.67155"
                           xFract="0.3335468"
                           y3="3.63834"
                           yFract="0.45858803"
                           z3="0.76958"
                           zFract="0.02653605"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.12243"
                           xFract="0.35287207"
                           y3="1.54941"
                           yFract="0.1952926"
                           z3="0.65709"
                           zFract="0.02265726"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.17542"
                           xFract="0.68370409"
                           y3="3.23235"
                           yFract="0.40741575"
                           z3="1.47852"
                           zFract="0.05098116"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.53494"
                           xFract="0.67884089"
                           y3="1.27141"
                           yFract="0.16025259"
                           z3="1.5095"
                           zFract="0.05204939"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.46715"
                           xFract="0.00945015"
                           y3="2.92791"
                           yFract="0.36904316"
                           z3="2.28814"
                           zFract="0.07889784"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.78563"
                           xFract="0.0025578"
                           y3="0.93683"
                           yFract="0.11808105"
                           z3="2.29159"
                           zFract="0.0790168"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.93531"
                           xFract="0.35269365"
                           y3="2.54675"
                           yFract="0.32100053"
                           z3="2.86023"
                           zFract="0.0986242"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.2605"
                           xFract="0.33430395"
                           y3="0.67791"
                           yFract="0.08544595"
                           z3="2.82764"
                           zFract="0.09750045"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.32368"
                           xFract="0.66661221"
                           y3="2.35869"
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                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
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                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.181">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.49543"
                           xFract="0.00863089"
                           y3="7.86965"
                           yFract="0.9919159"
                           z3="0.31126"
                           zFract="0.01073262"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="10.50235"
                           xFract="0.98560434"
                           y3="3.08823"
                           yFract="0.3892504"
                           z3="11.20883"
                           zFract="0.38649404"/>
                     <atom elementType="Cu"
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                           x3="0.80009"
                           xFract="0.00343403"
                           y3="0.94585"
                           yFract="0.11921796"
                           z3="11.17261"
                           zFract="0.38524513"/>
                     <atom elementType="Cu"
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                           x3="4.90662"
                           xFract="0.33528276"
                           y3="2.68428"
                           yFract="0.33833525"
                           z3="11.85256"
                           zFract="0.40869063"/>
                     <atom elementType="Cu"
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                           x3="3.34417"
                           xFract="0.35893727"
                           y3="0.53609"
                           yFract="0.0675705"
                           z3="12.00616"
                           zFract="0.41398694"/>
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                           x3="7.35335"
                           xFract="0.67299586"
                           y3="2.33172"
                           yFract="0.29389746"
                           z3="12.6207"
                           zFract="0.43517703"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
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                           x3="5.7300"
                           xFract="0.67937772"
                           y3="0.28024"
                           yFract="0.03532235"
                           z3="12.70872"
                           zFract="0.43821206"/>
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                           x3="0.03322"
                           xFract="0.00181563"
                           y3="0.02268"
                           yFract="0.00285866"
                           z3="13.35173"
                           zFract="0.46038383"/>
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                           xFract="0.33217806"
                           y3="1.63351"
                           yFract="0.20589283"
                           z3="14.3159"
                           zFract="0.49362957"/>
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                           x3="5.6864"
                           xFract="0.32370811"
                           y3="3.7541"
                           yFract="0.47317879"
                           z3="14.1439"
                           zFract="0.48769881"/>
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                           x3="6.46543"
                           xFract="0.66355316"
                           y3="1.33789"
                           yFract="0.16863194"
                           z3="14.86627"
                           zFract="0.512607"/>
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                           id="a17"
                           x3="7.98727"
                           xFract="0.64501228"
                           y3="3.38563"
                           yFract="0.42673565"
                           z3="14.94001"
                           zFract="0.51514964"/>
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                           id="a18"
                           x3="8.76494"
                           xFract="0.98734132"
                           y3="0.94312"
                           yFract="0.11887387"
                           z3="15.72807"
                           zFract="0.54232291"/>
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                           x3="10.38871"
                           xFract="0.98333758"
                           y3="2.97153"
                           yFract="0.37454116"
                           z3="15.70654"
                           zFract="0.54158053"/>
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                           id="a20"
                           x3="3.05575"
                           xFract="0.30556948"
                           y3="0.71211"
                           yFract="0.08975663"
                           z3="16.48457"
                           zFract="0.56840794"/>
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                           xFract="0.31130332"
                           y3="2.67463"
                           yFract="0.33711893"
                           z3="16.42408"
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                           xFract="0.99175503"
                           y3="2.0498"
                           yFract="0.25836336"
                           z3="13.4538"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.6666669"
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                           yFract="0.29166649"
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                           zFract="0.2803688"/>
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                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
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                           x3="1.68653"
                           xFract="0.01842439"
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                           yFract="0.23732045"
                           z3="0.27306"
                           zFract="0.00941544"/>
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                     <atomArray count="96" elementType="Cu"/>
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                           yFract="0.0000"
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                           xFract="0.01763826"
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                           z3="0.77151"
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                           yFract="0.40773716"
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                           yFract="0.16087146"
                           z3="1.49026"
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                           yFract="0.36662565"
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                           xFract="0.33333305"
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                           z3="11.99876"
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                           xFract="0.66990012"
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                           yFract="0.29681158"
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                           xFract="-0.00000002"
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                           yFract="0.25000039"
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                           xFract="0.67888463"
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                           xFract="0.00118311"
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                           xFract="0.32393813"
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                           yFract="0.16838112"
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                           xFract="0.64465026"
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                           yFract="0.4270369"
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                           xFract="0.98856426"
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                           zFract="0.5415588"/>
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                           yFract="0.37546128"
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                           xFract="0.30486231"
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                           yFract="0.09133217"
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                           xFract="0.31125102"
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                           yFract="0.33563289"
                           z3="16.41786"
                           zFract="0.5661077"/>
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                           xFract="0.98861166"
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                           yFract="0.25928852"
                           z3="13.44294"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           xFract="0.6666669"
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.51663"
                           xFract="0.01008438"
                           y3="7.8812"
                           yFract="0.9933717"
                           z3="0.31858"
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                           xFract="0.33333306"
                           y3="3.63632"
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                           z3="9.60943"
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                     <atom elementType="Cu"
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                           x3="4.04869"
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                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="10.49435"
                           xFract="0.98511247"
                           y3="3.08331"
                           yFract="0.38863027"
                           z3="11.21099"
                           zFract="0.38656852"/>
                     <atom elementType="Cu"
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                           x3="0.78694"
                           xFract="0.00062021"
                           y3="0.95765"
                           yFract="0.12070527"
                           z3="11.19329"
                           zFract="0.3859582"/>
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                           x3="4.89019"
                           xFract="0.33410777"
                           y3="2.67581"
                           yFract="0.33726767"
                           z3="11.85247"
                           zFract="0.40868752"/>
                     <atom elementType="Cu"
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                           x3="3.32717"
                           xFract="0.35607552"
                           y3="0.54365"
                           yFract="0.06852339"
                           z3="11.99436"
                           zFract="0.41358006"/>
                     <atom elementType="Cu"
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                           xFract="0.66825049"
                           y3="2.36646"
                           yFract="0.2982762"
                           z3="12.60591"
                           zFract="0.43466705"/>
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                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           x3="5.73842"
                           xFract="0.6784412"
                           y3="0.29984"
                           yFract="0.03779279"
                           z3="12.69509"
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                     <atom elementType="Cu"
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                           xFract="0.00078079"
                           y3="0.02944"
                           yFract="0.00371071"
                           z3="13.31978"
                           zFract="0.45928215"/>
                     <atom elementType="Cu"
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                           xFract="0.33443585"
                           y3="1.62938"
                           yFract="0.20537228"
                           z3="14.30687"
                           zFract="0.49331821"/>
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                           xFract="0.32400998"
                           y3="3.77554"
                           yFract="0.47588116"
                           z3="14.15549"
                           zFract="0.48809844"/>
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                           x3="6.47282"
                           xFract="0.6646957"
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                           yFract="0.16834456"
                           z3="14.85167"
                           zFract="0.51210357"/>
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                           xFract="0.64466371"
                           y3="3.38845"
                           yFract="0.42709109"
                           z3="14.94651"
                           zFract="0.51537377"/>
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                           xFract="0.98907865"
                           y3="0.94725"
                           yFract="0.11939442"
                           z3="15.69469"
                           zFract="0.54117192"/>
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                           id="a19"
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                           xFract="0.98217334"
                           y3="2.98228"
                           yFract="0.37589613"
                           z3="15.7017"
                           zFract="0.54141364"/>
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                           x3="3.06216"
                           xFract="0.30446036"
                           y3="0.73096"
                           yFract="0.09213254"
                           z3="16.46471"
                           zFract="0.56772315"/>
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                           xFract="0.31117069"
                           y3="2.65826"
                           yFract="0.33505561"
                           z3="16.41453"
                           zFract="0.56599288"/>
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                           x3="9.67555"
                           xFract="0.98718048"
                           y3="2.05998"
                           yFract="0.25964648"
                           z3="13.43752"
                           zFract="0.46334197"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.6666669"
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                           yFract="0.29166649"
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                           zFract="0.2803688"/>
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                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
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                           zFract="0.2803688"/>
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                           xFract="0.01617915"
                           y3="1.88737"
                           yFract="0.23789016"
                           z3="0.26542"
                           zFract="0.009152"/>
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                           xFract="0.33108601"
                           y3="3.67313"
                           yFract="0.46297307"
                           z3="0.77358"
                           zFract="0.02667398"/>
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                           xFract="0.35271304"
                           y3="1.56588"
                           yFract="0.19736853"
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                           zFract="0.02268415"/>
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                           xFract="0.68310339"
                           y3="3.23854"
                           yFract="0.40819596"
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                           zFract="0.05095082"/>
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                           xFract="0.6771822"
                           y3="1.28263"
                           yFract="0.16166679"
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                           zFract="0.0507091"/>
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                           xFract="0.01490453"
                           y3="2.89225"
                           yFract="0.36454846"
                           z3="2.27615"
                           zFract="0.07848441"/>
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                           xFract="0.00002854"
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                           yFract="0.11961248"
                           z3="2.29898"
                           zFract="0.07927162"/>
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                           xFract="0.34986391"
                           y3="2.56515"
                           yFract="0.32331972"
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                           zFract="0.09871419"/>
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                           xFract="0.33233129"
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                           z3="2.85924"
                           zFract="0.09859006"/>
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                           xFract="0.66081742"
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                           xFract="0.0105608"
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                           xFract="0.99486053"
                           y3="0.00911"
                           yFract="0.00114825"
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                           zFract="0.15561474"/>
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                           xFract="0.33626721"
                           y3="1.54104"
                           yFract="0.19423762"
                           z3="5.19058"
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                           xFract="0.33541002"
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                           yFract="0.44505477"
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                           xFract="0.66648479"
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                           yFract="0.17029319"
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                           xFract="0.66127564"
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                           yFract="0.41393975"
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                           zFract="0.20203404"/>
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                           xFract="0.0000005"
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                           z3="6.65268"
                           zFract="0.22939247"/>
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                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
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                           zFract="0.22939247"/>
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                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
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                           zFract="0.25488063"/>
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                           id="a46"
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                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
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                           zFract="0.25488063"/>
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                           xFract="0.62616105"
                           y3="0.45034"
                           yFract="0.0567623"
                           z3="16.98324"
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                     <atom elementType="Cu"
                           id="a48"
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                           xFract="0.65070672"
                           y3="2.41039"
                           yFract="0.30381328"
                           z3="17.10033"
                           zFract="0.58964009"/>
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                           xFract="0.00855814"
                           y3="3.93872"
                           yFract="0.49644889"
                           z3="0.18682"
                           zFract="0.00644178"/>
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                           id="a50"
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
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                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
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                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
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                           y3="5.28919"
                           yFract="0.66666645"
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                           xFract="0.00159068"
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                           zFract="0.38689471"/>
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                           xFract="0.00584824"
                           y3="4.89814"
                           yFract="0.61737726"
                           z3="11.1381"
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                     <atom elementType="Cu"
                           id="a56"
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                           xFract="0.33044459"
                           y3="6.61834"
                           yFract="0.83419678"
                           z3="11.86298"
                           zFract="0.40904992"/>
                     <atom elementType="Cu"
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                           xFract="0.33278152"
                           y3="4.67278"
                           yFract="0.58897216"
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                           zFract="0.40982127"/>
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                           xFract="0.65041126"
                           y3="6.31935"
                           yFract="0.79651112"
                           z3="12.62795"
                           zFract="0.43542701"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           id="a60"
                           x3="8.93289"
                           xFract="0.66546186"
                           y3="4.34097"
                           yFract="0.54714977"
                           z3="12.70756"
                           zFract="0.43817206"/>
                     <atom elementType="Cu"
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                           xFract="0.99681819"
                           y3="3.98218"
                           yFract="0.50192673"
                           z3="13.47452"
                           zFract="0.46461777"/>
                     <atom elementType="Cu"
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                           xFract="0.33319236"
                           y3="5.67367"
                           yFract="0.71512754"
                           z3="14.03398"
                           zFract="0.48390863"/>
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                           xFract="0.32124508"
                           y3="7.54071"
                           yFract="0.95045525"
                           z3="14.19224"
                           zFract="0.48936563"/>
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                           xFract="0.66456592"
                           y3="5.27733"
                           yFract="0.66517158"
                           z3="15.02318"
                           zFract="0.51801745"/>
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                           xFract="0.65505624"
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                           yFract="0.91545809"
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                           xFract="0.98489897"
                           y3="5.0902"
                           yFract="0.64158512"
                           z3="15.83537"
                           zFract="0.54602274"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="13.76768"
                           xFract="0.98806734"
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                           yFract="0.89024315"
                           z3="15.58162"
                           zFract="0.53727313"/>
                     <atom elementType="Cu"
                           id="a68"
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                           xFract="0.32054685"
                           y3="4.65889"
                           yFract="0.58722142"
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                           xFract="0.30567404"
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                           yFract="0.84430292"
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                           xFract="0.00000097"
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                           xFract="0.66666563"
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                           yFract="0.79166728"
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                           xFract="0.00537369"
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                           yFract="0.75119859"
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                           xFract="0.35046043"
                           y3="7.51258"
                           yFract="0.94690965"
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                           zFract="0.02208866"/>
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                           xFract="0.34168937"
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                           yFract="0.70464831"
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                           id="a77"
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                           xFract="0.67527972"
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                           xFract="0.67704863"
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                           xFract="0.00503881"
                           y3="6.91748"
                           yFract="0.87190134"
                           z3="2.25371"
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                           xFract="0.99137371"
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                           xFract="0.33148451"
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                  </formula>
               </molecule>
               <molecule id="calculation.position.185">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.52456"
                           xFract="0.01068255"
                           y3="7.88498"
                           yFract="0.99384814"
                           z3="0.31757"
                           zFract="0.0109502"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.49188"
                           xFract="0.98519363"
                           y3="3.07948"
                           yFract="0.38814753"
                           z3="11.21124"
                           zFract="0.38657714"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.88128"
                           xFract="0.99970735"
                           y3="0.96297"
                           yFract="0.12137582"
                           z3="11.19899"
                           zFract="0.38615474"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.88439"
                           xFract="0.33376862"
                           y3="2.67207"
                           yFract="0.33679626"
                           z3="11.85356"
                           zFract="0.40872511"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.32023"
                           xFract="0.35463059"
                           y3="0.54948"
                           yFract="0.06925822"
                           z3="11.98951"
                           zFract="0.41341283"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.33887"
                           xFract="0.66653193"
                           y3="2.37809"
                           yFract="0.29974208"
                           z3="12.60137"
                           zFract="0.4345105"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.74012"
                           xFract="0.67786867"
                           y3="0.3076"
                           yFract="0.03877089"
                           z3="12.68973"
                           zFract="0.43755726"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02871"
                           xFract="0.0003209"
                           y3="0.03198"
                           yFract="0.00403086"
                           z3="13.31032"
                           zFract="0.45895596"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.04266"
                           xFract="0.33502658"
                           y3="1.62869"
                           yFract="0.20528531"
                           z3="14.30172"
                           zFract="0.49314063"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.71133"
                           xFract="0.32405124"
                           y3="3.78123"
                           yFract="0.47659834"
                           z3="14.15875"
                           zFract="0.48821085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.47497"
                           xFract="0.66494408"
                           y3="1.33578"
                           yFract="0.16836599"
                           z3="14.84698"
                           zFract="0.51194186"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.98789"
                           xFract="0.6448176"
                           y3="3.38832"
                           yFract="0.42707471"
                           z3="14.94806"
                           zFract="0.51542722"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.78917"
                           xFract="0.98953503"
                           y3="0.95104"
                           yFract="0.11987213"
                           z3="15.68336"
                           zFract="0.54078125"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.38872"
                           xFract="0.9819231"
                           y3="2.98557"
                           yFract="0.37631081"
                           z3="15.7000"
                           zFract="0.54135502"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.06391"
                           xFract="0.3040382"
                           y3="0.73729"
                           yFract="0.09293039"
                           z3="16.45749"
                           zFract="0.56747419"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.68626"
                           xFract="0.31107089"
                           y3="2.65451"
                           yFract="0.33458295"
                           z3="16.41108"
                           zFract="0.56587392"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.66668"
                           xFract="0.98584911"
                           y3="2.06232"
                           yFract="0.25994142"
                           z3="13.43215"
                           zFract="0.4631568"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.6678"
                           xFract="0.01551234"
                           y3="1.88879"
                           yFract="0.23806914"
                           z3="0.26118"
                           zFract="0.0090058"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.68264"
                           xFract="0.33060166"
                           y3="3.68113"
                           yFract="0.46398142"
                           z3="0.77469"
                           zFract="0.02671225"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13772"
                           xFract="0.3526297"
                           y3="1.57054"
                           yFract="0.19795589"
                           z3="0.6582"
                           zFract="0.02269553"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.17342"
                           xFract="0.68260403"
                           y3="3.24081"
                           yFract="0.40848208"
                           z3="1.47699"
                           zFract="0.0509284"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.52812"
                           xFract="0.67649318"
                           y3="1.28634"
                           yFract="0.16213441"
                           z3="1.46073"
                           zFract="0.05036774"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.48613"
                           xFract="0.0160937"
                           y3="2.88527"
                           yFract="0.36366867"
                           z3="2.27272"
                           zFract="0.07836614"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.87044"
                           xFract="0.99934977"
                           y3="0.95324"
                           yFract="0.12014942"
                           z3="2.30232"
                           zFract="0.07938678"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.92498"
                           xFract="0.34901403"
                           y3="2.57059"
                           yFract="0.3240054"
                           z3="2.86498"
                           zFract="0.09878798"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.28208"
                           xFract="0.33216323"
                           y3="0.72557"
                           yFract="0.09145317"
                           z3="2.86837"
                           zFract="0.09890487"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.30086"
                           xFract="0.65950451"
                           y3="2.40123"
                           yFract="0.30265872"
                           z3="3.6847"
                           zFract="0.12705292"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.66258"
                           xFract="0.67104654"
                           y3="0.28029"
                           yFract="0.03532865"
                           z3="3.71628"
                           zFract="0.12814184"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.67909"
                           xFract="0.01001256"
                           y3="1.95716"
                           yFract="0.24668672"
                           z3="4.35071"
                           zFract="0.15001775"/>
                     <atom elementType="Cu"
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                           x3="8.05461"
                           xFract="0.99356049"
                           y3="0.01147"
                           yFract="0.00144572"
                           z3="4.51269"
                           zFract="0.15560302"/>
                     <atom elementType="Cu"
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                           x3="3.9727"
                           xFract="0.3348377"
                           y3="1.54488"
                           yFract="0.19472162"
                           z3="5.1856"
                           zFract="0.17880577"/>
                     <atom elementType="Cu"
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                           x3="5.59113"
                           xFract="0.33397192"
                           y3="3.53563"
                           yFract="0.44564213"
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                           zFract="0.17665828"/>
                     <atom elementType="Cu"
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                           xFract="0.6659432"
                           y3="1.35589"
                           yFract="0.17090072"
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                           zFract="0.20253781"/>
                     <atom elementType="Cu"
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                           xFract="0.66085169"
                           y3="3.28671"
                           yFract="0.41426746"
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                           zFract="0.20196956"/>
                     <atom elementType="Cu"
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                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
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                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.44505"
                           xFract="0.62828172"
                           y3="0.43798"
                           yFract="0.0552044"
                           z3="16.98079"
                           zFract="0.58551821"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.25442"
                           xFract="0.6530766"
                           y3="2.4081"
                           yFract="0.30352464"
                           z3="17.09437"
                           zFract="0.58943459"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.2925"
                           xFract="0.00927905"
                           y3="3.94045"
                           yFract="0.49666694"
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                           zFract="0.00657557"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.70042"
                           xFract="0.00142582"
                           y3="6.96742"
                           yFract="0.87819594"
                           z3="11.22657"
                           zFract="0.38710573"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="4.04495"
                           xFract="0.00526072"
                           y3="4.90186"
                           yFract="0.61784614"
                           z3="11.14044"
                           zFract="0.38413587"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.0816"
                           xFract="0.33101649"
                           y3="6.61513"
                           yFract="0.83379218"
                           z3="11.86083"
                           zFract="0.40897579"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.50647"
                           xFract="0.33253986"
                           y3="4.67089"
                           yFract="0.58873394"
                           z3="11.8853"
                           zFract="0.40981954"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.43087"
                           xFract="0.65112049"
                           y3="6.31784"
                           yFract="0.7963208"
                           z3="12.63066"
                           zFract="0.43552046"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.93544"
                           xFract="0.66570115"
                           y3="4.34172"
                           yFract="0.5472443"
                           z3="12.70399"
                           zFract="0.43804897"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.33087"
                           xFract="0.99716559"
                           y3="3.9883"
                           yFract="0.50269811"
                           z3="13.47525"
                           zFract="0.46464294"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.34849"
                           xFract="0.3357141"
                           y3="5.67067"
                           yFract="0.71474941"
                           z3="14.03541"
                           zFract="0.48395794"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.74848"
                           xFract="0.31996582"
                           y3="7.54148"
                           yFract="0.9505523"
                           z3="14.18521"
                           zFract="0.48912323"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.68844"
                           xFract="0.66465377"
                           y3="5.27434"
                           yFract="0.66479471"
                           z3="15.01719"
                           zFract="0.5178109"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.2348"
                           xFract="0.6552758"
                           y3="7.26124"
                           yFract="0.91522995"
                           z3="14.86298"
                           zFract="0.51249356"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="12.12662"
                           xFract="0.98442623"
                           y3="5.08923"
                           yFract="0.64146285"
                           z3="15.84394"
                           zFract="0.54631825"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="13.78125"
                           xFract="0.98944069"
                           y3="7.0660"
                           yFract="0.89062128"
                           z3="15.58239"
                           zFract="0.53729968"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.40892"
                           xFract="0.32225031"
                           y3="4.65346"
                           yFract="0.58653701"
                           z3="16.3373"
                           zFract="0.5633299"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.9475"
                           xFract="0.3062517"
                           y3="6.69649"
                           yFract="0.84404705"
                           z3="16.39814"
                           zFract="0.56542773"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="12.83852"
                           xFract="0.98293548"
                           y3="5.97591"
                           yFract="0.75322284"
                           z3="13.49483"
                           zFract="0.46531809"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s8;s4s5s7s8;s3;s5s8s9s10;;s9s12;s8s10;s10s12s14s15;s10s15s16;s16s17;s17s18;s14;s14s20;s6s7s10s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26s28;s29s30;s27s28s30s31;s28s31s33;s29s30s32s33;s30s33s34s35;s31s34;s32s35s36;s34s36s37;s33s35s39;s24s25s35s36s38s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21s47;s26s27s28s31;;s2s4s50;s50;s4s6s50s51s52;s51;s2s8s54;s50s51s53s54;s2s4s8s10s15s51s54s55s56;s52s53s56;s2s51s55;s6s10s17s22s53s56s57s58;s6s19s22s58s60;s15s17s56s57s60;s56s58s62;s17s19s60s61s62s63;s58s63s64;s64s65;s65s66;s15s17s21s48s62;s62s63s64s68;s58s61s65s66s67;s2s3s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s75s76s77;s1s74s76;s77s78;s75s76s78s79;s27s29s33s35s40s76s79s81;s77s78s80s81;s29s35s42s78s82s83;s80s83;s31s33s37s39s40s44;s40s42s81s82s84;s81s83s87;s72s73s83s84s88;s72s83s85s88s89;s40s44s46s59s71s86;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.186">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.53293"
                           xFract="0.01133809"
                           y3="7.88873"
                           yFract="0.9943208"
                           z3="0.31481"
                           zFract="0.01085503"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.48956"
                           xFract="0.98539919"
                           y3="3.0746"
                           yFract="0.38753243"
                           z3="11.21123"
                           zFract="0.38657679"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.87891"
                           xFract="0.99881369"
                           y3="0.96893"
                           yFract="0.12212704"
                           z3="11.20397"
                           zFract="0.38632646"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.87843"
                           xFract="0.33345104"
                           y3="2.66792"
                           yFract="0.33627318"
                           z3="11.8552"
                           zFract="0.40878166"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31271"
                           xFract="0.35296076"
                           y3="0.55683"
                           yFract="0.07018464"
                           z3="11.98425"
                           zFract="0.41323146"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.3339"
                           xFract="0.66474746"
                           y3="2.3897"
                           yFract="0.30120544"
                           z3="12.59706"
                           zFract="0.43436189"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.74119"
                           xFract="0.6771649"
                           y3="0.31589"
                           yFract="0.03981579"
                           z3="12.68399"
                           zFract="0.43735934"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.12405"
                           xFract="0.99980177"
                           y3="0.03462"
                           yFract="0.00436362"
                           z3="13.30157"
                           zFract="0.45865425"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.04645"
                           xFract="0.3355279"
                           y3="1.62836"
                           yFract="0.20524371"
                           z3="14.29546"
                           zFract="0.49292478"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.71544"
                           xFract="0.32406271"
                           y3="3.78615"
                           yFract="0.47721848"
                           z3="14.16167"
                           zFract="0.48831154"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.47697"
                           xFract="0.66512855"
                           y3="1.3364"
                           yFract="0.16844414"
                           z3="14.84241"
                           zFract="0.51178428"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.98976"
                           xFract="0.64512114"
                           y3="3.3876"
                           yFract="0.42698396"
                           z3="14.94921"
                           zFract="0.51546687"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.79649"
                           xFract="0.98993586"
                           y3="0.95603"
                           yFract="0.12050108"
                           z3="15.67192"
                           zFract="0.54038679"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.38985"
                           xFract="0.98175107"
                           y3="2.98866"
                           yFract="0.37670028"
                           z3="15.69818"
                           zFract="0.54129226"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.06552"
                           xFract="0.30360782"
                           y3="0.74353"
                           yFract="0.0937169"
                           z3="16.44996"
                           zFract="0.56721455"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.68298"
                           xFract="0.31096227"
                           y3="2.65157"
                           yFract="0.33421238"
                           z3="16.40752"
                           zFract="0.56575117"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.65825"
                           xFract="0.98462149"
                           y3="2.06417"
                           yFract="0.2601746"
                           z3="13.42685"
                           zFract="0.46297405"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.66391"
                           xFract="0.01489379"
                           y3="1.89016"
                           yFract="0.23824182"
                           z3="0.25612"
                           zFract="0.00883133"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.68548"
                           xFract="0.33019008"
                           y3="3.68869"
                           yFract="0.46493431"
                           z3="0.77585"
                           zFract="0.02675225"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14083"
                           xFract="0.35252674"
                           y3="1.57537"
                           yFract="0.19856468"
                           z3="0.65859"
                           zFract="0.02270898"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.1704"
                           xFract="0.68197092"
                           y3="3.24339"
                           yFract="0.40880727"
                           z3="1.47618"
                           zFract="0.05090047"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.52501"
                           xFract="0.67569871"
                           y3="1.29041"
                           yFract="0.16264741"
                           z3="1.45082"
                           zFract="0.05002603"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.48999"
                           xFract="0.01717943"
                           y3="2.87923"
                           yFract="0.36290737"
                           z3="2.26908"
                           zFract="0.07824063"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.86863"
                           xFract="0.99864828"
                           y3="0.95798"
                           yFract="0.12074687"
                           z3="2.30619"
                           zFract="0.07952023"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.92245"
                           xFract="0.34812179"
                           y3="2.57634"
                           yFract="0.32473015"
                           z3="2.86762"
                           zFract="0.09887901"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.28652"
                           xFract="0.33213781"
                           y3="0.73126"
                           yFract="0.09217035"
                           z3="2.87787"
                           zFract="0.09923244"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.29565"
                           xFract="0.65825306"
                           y3="2.40726"
                           yFract="0.30341876"
                           z3="3.68424"
                           zFract="0.12703706"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.65496"
                           xFract="0.66951158"
                           y3="0.28618"
                           yFract="0.03607104"
                           z3="3.71291"
                           zFract="0.12802563"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.67377"
                           xFract="0.0094211"
                           y3="1.95651"
                           yFract="0.24660479"
                           z3="4.34737"
                           zFract="0.14990258"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.04638"
                           xFract="0.99231824"
                           y3="0.01371"
                           yFract="0.00172805"
                           z3="4.51179"
                           zFract="0.15557198"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.96492"
                           xFract="0.33345843"
                           y3="1.54903"
                           yFract="0.1952447"
                           z3="5.18049"
                           zFract="0.17862957"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.58361"
                           xFract="0.33251687"
                           y3="3.54085"
                           yFract="0.44630008"
                           z3="5.11308"
                           zFract="0.17630519"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.4987"
                           xFract="0.66538202"
                           y3="1.3605"
                           yFract="0.17148178"
                           z3="5.8761"
                           zFract="0.20261505"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.03409"
                           xFract="0.66046947"
                           y3="3.28968"
                           yFract="0.41464181"
                           z3="5.85607"
                           zFract="0.20192439"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.45284"
                           xFract="0.6305173"
                           y3="0.42535"
                           yFract="0.05361248"
                           z3="16.97811"
                           zFract="0.5854258"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.27134"
                           xFract="0.65542732"
                           y3="2.40551"
                           yFract="0.30319819"
                           z3="17.0879"
                           zFract="0.58921149"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.29978"
                           xFract="0.01000769"
                           y3="3.94214"
                           yFract="0.49687996"
                           z3="0.19472"
                           zFract="0.00671418"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.69692"
                           xFract="0.00123256"
                           y3="6.96505"
                           yFract="0.87789722"
                           z3="11.23188"
                           zFract="0.38728883"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="4.04335"
                           xFract="0.00460937"
                           y3="4.90636"
                           yFract="0.61841333"
                           z3="11.14298"
                           zFract="0.38422345"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.08393"
                           xFract="0.33162691"
                           y3="6.61193"
                           yFract="0.83338884"
                           z3="11.8583"
                           zFract="0.40888855"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.50262"
                           xFract="0.33227918"
                           y3="4.66876"
                           yFract="0.58846547"
                           z3="11.88508"
                           zFract="0.40981196"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.43618"
                           xFract="0.6520112"
                           y3="6.31551"
                           yFract="0.79602711"
                           z3="12.6337"
                           zFract="0.43562528"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.93785"
                           xFract="0.66593222"
                           y3="4.34238"
                           yFract="0.54732749"
                           z3="12.70015"
                           zFract="0.43791656"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.33887"
                           xFract="0.99754956"
                           y3="3.99429"
                           yFract="0.50345311"
                           z3="13.47602"
                           zFract="0.46466949"/>
                     <atom elementType="Cu"
                           id="a62"
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                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a74 a79" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a76 a79" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s8;s4s5s7s8;s3;s5s8s9s10;s7s10s12;s9s12;s10;s10s12s13s14s15;s10s15s16;s13s16s17;s17s18;s14;s14s20;s6s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26s28;s29s30;s27s28s30s31;s28s31s33;s29s30s32s33;s30s33s34s35;s31s34;s32s35s36;s34s36s37;s33s35s39;s24s25s35s36s38s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18s21;s26s27s28s31;;s2s4s50;s50;s4s6s50s51s52;s51;s2s8s54;s50s51s53s54;s2s4s8s10s15s51s54s55s56;s52s53s56;s2s51s55;s6s10s17s22s53s56s57s58;s6s19s22s58s60;s15s17s56s57s60;s56s58s62;s17s19s60s61s62s63;s58s63s64;s64s65;s65s66;s15s17s21s48s62;s62s63s64s68;s58s61s65s66s67;s2s3s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s75s76s77;s1s74s76;s77s78;s75s76s78s79;s27s29s33s35s40s76s79s81;s77s78s80s81;s29s35s42s78s82s83;s80s83;s31s33s37s39s40s44;s40s42s81s82s84;s81s83s87;s72s73s83s84s88;s72s83s85s88s89;s40s44s46s59s71s86;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.187">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.54174"
                           xFract="0.01205402"
                           y3="7.89242"
                           yFract="0.9947859"
                           z3="0.31031"
                           zFract="0.01069986"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.48741"
                           xFract="0.98572961"
                           y3="3.06869"
                           yFract="0.38678752"
                           z3="11.21096"
                           zFract="0.38656748"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.87721"
                           xFract="0.99794227"
                           y3="0.97549"
                           yFract="0.12295388"
                           z3="11.20817"
                           zFract="0.38647128"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.87231"
                           xFract="0.333149"
                           y3="2.66342"
                           yFract="0.33570599"
                           z3="11.85738"
                           zFract="0.40885683"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.30462"
                           xFract="0.35107634"
                           y3="0.56561"
                           yFract="0.0712913"
                           z3="11.97859"
                           zFract="0.41303629"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.32837"
                           xFract="0.6629009"
                           y3="2.40124"
                           yFract="0.30265998"
                           z3="12.59299"
                           zFract="0.43422155"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.74162"
                           xFract="0.67633368"
                           y3="0.32466"
                           yFract="0.04092119"
                           z3="12.6779"
                           zFract="0.43714935"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.1216"
                           xFract="0.99922595"
                           y3="0.03733"
                           yFract="0.00470519"
                           z3="13.29359"
                           zFract="0.45837909"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.04981"
                           xFract="0.33594084"
                           y3="1.62838"
                           yFract="0.20524623"
                           z3="14.28808"
                           zFract="0.49267031"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.71868"
                           xFract="0.32404639"
                           y3="3.79028"
                           yFract="0.47773903"
                           z3="14.16423"
                           zFract="0.48839981"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.47884"
                           xFract="0.66525362"
                           y3="1.33745"
                           yFract="0.16857648"
                           z3="14.83795"
                           zFract="0.51163049"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.99238"
                           xFract="0.64557982"
                           y3="3.38626"
                           yFract="0.42681506"
                           z3="14.94988"
                           zFract="0.51548997"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.80437"
                           xFract="0.99028888"
                           y3="0.96218"
                           yFract="0.12127625"
                           z3="15.66036"
                           zFract="0.53998818"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.39151"
                           xFract="0.98166567"
                           y3="2.99154"
                           yFract="0.37706329"
                           z3="15.69621"
                           zFract="0.54122434"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.06701"
                           xFract="0.30317875"
                           y3="0.74961"
                           yFract="0.09448325"
                           z3="16.44214"
                           zFract="0.56694491"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.68034"
                           xFract="0.31085505"
                           y3="2.6494"
                           yFract="0.33393886"
                           z3="16.40386"
                           zFract="0.56562497"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.65032"
                           xFract="0.98349999"
                           y3="2.06558"
                           yFract="0.26035232"
                           z3="13.42167"
                           zFract="0.46279544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.66035"
                           xFract="0.01431903"
                           y3="1.8915"
                           yFract="0.23841072"
                           z3="0.25026"
                           zFract="0.00862927"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.68856"
                           xFract="0.32985957"
                           y3="3.69574"
                           yFract="0.46582291"
                           z3="0.77707"
                           zFract="0.02679431"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1439"
                           xFract="0.3524017"
                           y3="1.58037"
                           yFract="0.1991949"
                           z3="0.65904"
                           zFract="0.0227245"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.16658"
                           xFract="0.68120674"
                           y3="3.24629"
                           yFract="0.40917279"
                           z3="1.47521"
                           zFract="0.05086703"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.52136"
                           xFract="0.67480125"
                           y3="1.29484"
                           yFract="0.16320578"
                           z3="1.4409"
                           zFract="0.04968398"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.4937"
                           xFract="0.01814481"
                           y3="2.8742"
                           yFract="0.36227338"
                           z3="2.26522"
                           zFract="0.07810753"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.8670"
                           xFract="0.99792264"
                           y3="0.96318"
                           yFract="0.12140229"
                           z3="2.31052"
                           zFract="0.07966953"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.91985"
                           xFract="0.34718863"
                           y3="2.58241"
                           yFract="0.32549523"
                           z3="2.87071"
                           zFract="0.09898556"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.29096"
                           xFract="0.3322586"
                           y3="0.7355"
                           yFract="0.09270478"
                           z3="2.88767"
                           zFract="0.09957036"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.29028"
                           xFract="0.65706655"
                           y3="2.41245"
                           yFract="0.30407293"
                           z3="3.68365"
                           zFract="0.12701671"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.64751"
                           xFract="0.66796635"
                           y3="0.29238"
                           yFract="0.03685251"
                           z3="3.70938"
                           zFract="0.12790392"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.66766"
                           xFract="0.00877241"
                           y3="1.95546"
                           yFract="0.24647244"
                           z3="4.34511"
                           zFract="0.14982466"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.03849"
                           xFract="0.9911321"
                           y3="0.01581"
                           yFract="0.00199274"
                           z3="4.51034"
                           zFract="0.15552199"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.95782"
                           xFract="0.33213289"
                           y3="1.55348"
                           yFract="0.1958056"
                           z3="5.17529"
                           zFract="0.17845027"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.57649"
                           xFract="0.33105475"
                           y3="3.54663"
                           yFract="0.44702861"
                           z3="5.10312"
                           zFract="0.17596176"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.49757"
                           xFract="0.66479577"
                           y3="1.36493"
                           yFract="0.17204015"
                           z3="5.87871"
                           zFract="0.20270504"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.03408"
                           xFract="0.66013346"
                           y3="3.2930"
                           yFract="0.41506027"
                           z3="5.8553"
                           zFract="0.20189784"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.46134"
                           xFract="0.63286173"
                           y3="0.41251"
                           yFract="0.05199408"
                           z3="16.97519"
                           zFract="0.58532512"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.28784"
                           xFract="0.65775945"
                           y3="2.40259"
                           yFract="0.30283014"
                           z3="17.08092"
                           zFract="0.58897081"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.30706"
                           xFract="0.01073936"
                           y3="3.9438"
                           yFract="0.49708919"
                           z3="0.19886"
                           zFract="0.00685693"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
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                     <bond atomRefs2="a76 a82" order="S"/>
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                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s8;s4s5s7s8;s3;s5s8s9s10;s7s10s12;s9s12;s10;s10s12s13s14s15;s10s15s16;s13s16s17;s17s18;s14;s14s20;s6s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26s28;s29s30;s27s28s30s31;s28s31s33;s29s30s32s33;s30s33s34s35;s31s34;s32s35s36;s34s36s37;s33s35s39;s24s25s35s36s38s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18;s26s27s28s31;;s2s4s50;s50;s4s6s50s51s52;s51;s2s8s54;s50s51s53s54;s2s4s8s10s15s51s54s55s56;s52s53s56;s2s51s55;s6s10s17s22s53s56s57s58;s6s19s22s58s60;s15s17s56s57s60;s56s58s62;s17s19s60s61s62s63;s58s63s64;s64s65;s65s66;s15s17s21s48s62;s62s63s64s68;s58s61s65s66s67;s2s3s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s75s76s77;s1s74s76;s77s78;s75s76s78s79;s27s29s33s35s40s76s79s81;s77s78s80s81;s29s35s42s78s81s82s83;s80s83;s31s33s37s39s40s44;s40s42s81s82s84;s81s83s87;s72s73s83s84s88;s72s83s85s88s89;s40s44s46s59s71s86;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.188">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.55097"
                           xFract="0.01282988"
                           y3="7.89603"
                           yFract="0.99524092"
                           z3="0.30414"
                           zFract="0.01048712"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.48547"
                           xFract="0.98618377"
                           y3="3.06181"
                           yFract="0.38592034"
                           z3="11.21042"
                           zFract="0.38654886"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.87617"
                           xFract="0.99709589"
                           y3="0.98261"
                           yFract="0.12385131"
                           z3="11.21153"
                           zFract="0.38658714"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.86603"
                           xFract="0.33286047"
                           y3="2.65859"
                           yFract="0.3350972"
                           z3="11.86008"
                           zFract="0.40894993"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.29601"
                           xFract="0.3489936"
                           y3="0.57572"
                           yFract="0.07256559"
                           z3="11.97256"
                           zFract="0.41282837"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.32226"
                           xFract="0.66099177"
                           y3="2.41269"
                           yFract="0.30410318"
                           z3="12.58919"
                           zFract="0.43409052"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.74135"
                           xFract="0.67537467"
                           y3="0.33384"
                           yFract="0.04207826"
                           z3="12.67148"
                           zFract="0.43692798"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.11872"
                           xFract="0.998595"
                           y3="0.04006"
                           yFract="0.00504929"
                           z3="13.28643"
                           zFract="0.4581322"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.05272"
                           xFract="0.33626089"
                           y3="1.62877"
                           yFract="0.20529539"
                           z3="14.27956"
                           zFract="0.49237653"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.72104"
                           xFract="0.3240061"
                           y3="3.79357"
                           yFract="0.47815372"
                           z3="14.16643"
                           zFract="0.48847567"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.48057"
                           xFract="0.66531904"
                           y3="1.33892"
                           yFract="0.16876177"
                           z3="14.83363"
                           zFract="0.51148153"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.99579"
                           xFract="0.6462016"
                           y3="3.38427"
                           yFract="0.42656423"
                           z3="14.95002"
                           zFract="0.5154948"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.81278"
                           xFract="0.99059543"
                           y3="0.96944"
                           yFract="0.12219132"
                           z3="15.64869"
                           zFract="0.53958579"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.39372"
                           xFract="0.98166937"
                           y3="2.99421"
                           yFract="0.37739982"
                           z3="15.69405"
                           zFract="0.54114986"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.06843"
                           xFract="0.30276625"
                           y3="0.75544"
                           yFract="0.09521808"
                           z3="16.43404"
                           zFract="0.56666561"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.67842"
                           xFract="0.31076314"
                           y3="2.64796"
                           yFract="0.33375736"
                           z3="16.40009"
                           zFract="0.56549497"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.64292"
                           xFract="0.98248729"
                           y3="2.06656"
                           yFract="0.26047584"
                           z3="13.41661"
                           zFract="0.46262097"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.65717"
                           xFract="0.01379522"
                           y3="1.8928"
                           yFract="0.23857458"
                           z3="0.24363"
                           zFract="0.00840066"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.69192"
                           xFract="0.32962514"
                           y3="3.70218"
                           yFract="0.46663463"
                           z3="0.77836"
                           zFract="0.0268388"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14688"
                           xFract="0.35225244"
                           y3="1.5855"
                           yFract="0.1998415"
                           z3="0.65958"
                           zFract="0.02274312"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.16203"
                           xFract="0.68031813"
                           y3="3.24953"
                           yFract="0.40958117"
                           z3="1.4741"
                           zFract="0.05082875"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.51722"
                           xFract="0.67381"
                           y3="1.2996"
                           yFract="0.16380575"
                           z3="1.4310"
                           zFract="0.04934261"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.49719"
                           xFract="0.01897915"
                           y3="2.8702"
                           yFract="0.3617692"
                           z3="2.26114"
                           zFract="0.07796685"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.86553"
                           xFract="0.9971734"
                           y3="0.96881"
                           yFract="0.12211192"
                           z3="2.31522"
                           zFract="0.07983159"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.91722"
                           xFract="0.34622354"
                           y3="2.58876"
                           yFract="0.3262956"
                           z3="2.87419"
                           zFract="0.09910555"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.29537"
                           xFract="0.3325239"
                           y3="0.73827"
                           yFract="0.09305392"
                           z3="2.89768"
                           zFract="0.09991552"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.28479"
                           xFract="0.65594993"
                           y3="2.4168"
                           yFract="0.30462122"
                           z3="3.68292"
                           zFract="0.12699154"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.64028"
                           xFract="0.66641704"
                           y3="0.29889"
                           yFract="0.03767305"
                           z3="3.70571"
                           zFract="0.12777737"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.66077"
                           xFract="0.00805764"
                           y3="1.95411"
                           yFract="0.24630229"
                           z3="4.34396"
                           zFract="0.149785"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.03094"
                           xFract="0.99000005"
                           y3="0.01779"
                           yFract="0.00224231"
                           z3="4.50833"
                           zFract="0.15545268"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.95147"
                           xFract="0.33086569"
                           y3="1.55827"
                           yFract="0.19640934"
                           z3="5.17008"
                           zFract="0.17827062"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.56981"
                           xFract="0.32959453"
                           y3="3.55293"
                           yFract="0.44782268"
                           z3="5.09351"
                           zFract="0.1756304"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.49608"
                           xFract="0.66418019"
                           y3="1.36921"
                           yFract="0.17257962"
                           z3="5.88167"
                           zFract="0.20280711"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.03471"
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                     <bond atomRefs2="a79 a81" order="S"/>
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                     <bond atomRefs2="a80 a83" order="S"/>
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                     <bond atomRefs2="a81 a84" order="S"/>
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                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
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                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
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                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.189">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.56057"
                           xFract="0.01366152"
                           y3="7.89954"
                           yFract="0.99568333"
                           z3="0.29637"
                           zFract="0.0102192"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.48377"
                           xFract="0.98675932"
                           y3="3.05402"
                           yFract="0.38493847"
                           z3="11.20958"
                           zFract="0.3865199"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.87576"
                           xFract="0.9962769"
                           y3="0.99023"
                           yFract="0.12481176"
                           z3="11.21399"
                           zFract="0.38667196"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.85958"
                           xFract="0.33257716"
                           y3="2.6535"
                           yFract="0.33445564"
                           z3="11.86327"
                           zFract="0.40905992"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2869"
                           xFract="0.34672811"
                           y3="0.58703"
                           yFract="0.07399114"
                           z3="11.96617"
                           zFract="0.41260804"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.31558"
                           xFract="0.65902739"
                           y3="2.42399"
                           yFract="0.30552747"
                           z3="12.58566"
                           zFract="0.4339688"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.74037"
                           xFract="0.67429169"
                           y3="0.34338"
                           yFract="0.04328072"
                           z3="12.66476"
                           zFract="0.43669627"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.1154"
                           xFract="0.99790769"
                           y3="0.04281"
                           yFract="0.00539591"
                           z3="13.28013"
                           zFract="0.45791497"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.05515"
                           xFract="0.33648637"
                           y3="1.62951"
                           yFract="0.20538866"
                           z3="14.2699"
                           zFract="0.49204344"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.72253"
                           xFract="0.32394407"
                           y3="3.79601"
                           yFract="0.47846126"
                           z3="14.16827"
                           zFract="0.48853911"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.48218"
                           xFract="0.66533032"
                           y3="1.34078"
                           yFract="0.16899621"
                           z3="14.82945"
                           zFract="0.5113374"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.00001"
                           xFract="0.64699098"
                           y3="3.38161"
                           yFract="0.42622896"
                           z3="14.94956"
                           zFract="0.51547894"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.82173"
                           xFract="0.99086481"
                           y3="0.97773"
                           yFract="0.12323622"
                           z3="15.63692"
                           zFract="0.53917994"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.39649"
                           xFract="0.98176441"
                           y3="2.99666"
                           yFract="0.37770863"
                           z3="15.69166"
                           zFract="0.54106745"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.06981"
                           xFract="0.30237906"
                           y3="0.76097"
                           yFract="0.0959151"
                           z3="16.42565"
                           zFract="0.56637631"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.67727"
                           xFract="0.31069473"
                           y3="2.64723"
                           yFract="0.33366535"
                           z3="16.39621"
                           zFract="0.56536118"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.6361"
                           xFract="0.98158354"
                           y3="2.06717"
                           yFract="0.26055273"
                           z3="13.4117"
                           zFract="0.46245166"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.65435"
                           xFract="0.01331689"
                           y3="1.89409"
                           yFract="0.23873717"
                           z3="0.23629"
                           zFract="0.00814757"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.69556"
                           xFract="0.3294979"
                           y3="3.7079"
                           yFract="0.4673556"
                           z3="0.77972"
                           zFract="0.02688569"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14975"
                           xFract="0.35207648"
                           y3="1.59076"
                           yFract="0.20050449"
                           z3="0.6602"
                           zFract="0.0227645"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.1568"
                           xFract="0.67931226"
                           y3="3.2531"
                           yFract="0.41003115"
                           z3="1.47285"
                           zFract="0.05078565"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.51264"
                           xFract="0.67273417"
                           y3="1.30466"
                           yFract="0.16444353"
                           z3="1.42114"
                           zFract="0.04900263"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.50037"
                           xFract="0.01967034"
                           y3="2.86724"
                           yFract="0.36139612"
                           z3="2.25683"
                           zFract="0.07781823"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.86417"
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
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                           y3="7.90292"
                           yFract="0.99610936"
                           z3="0.28714"
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                           yFract="0.45833342"
                           z3="9.60943"
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                           yFract="0.20833303"
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                           xFract="0.6666674"
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                           yFract="0.41666606"
                           z3="10.34862"
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                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
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                           xFract="0.98745618"
                           y3="3.04537"
                           yFract="0.38384819"
                           z3="11.20843"
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                           xFract="0.99548663"
                           y3="0.9983"
                           yFract="0.12582893"
                           z3="11.2155"
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                           xFract="0.33229651"
                           y3="2.6482"
                           yFract="0.33378761"
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                           y3="0.59944"
                           yFract="0.07555534"
                           z3="11.95945"
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                           yFract="0.30692907"
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                           y3="1.98345"
                           yFract="0.25000039"
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                           zFract="0.30585662"/>
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                           y3="0.3532"
                           yFract="0.04451846"
                           z3="12.65776"
                           zFract="0.4364549"/>
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                           yFract="0.00573749"
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                           y3="1.63062"
                           yFract="0.20552857"
                           z3="14.2591"
                           zFract="0.49167104"/>
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                           x3="5.72314"
                           xFract="0.32386412"
                           y3="3.79755"
                           yFract="0.47865537"
                           z3="14.16974"
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                           xFract="0.66528823"
                           y3="1.34301"
                           yFract="0.16927728"
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                           zFract="0.51119879"/>
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                           xFract="0.64794918"
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                           yFract="0.42580923"
                           z3="14.94842"
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                           yFract="0.12439834"
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                           y3="2.99889"
                           yFract="0.3779897"
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                           yFract="0.09656296"
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                           z3="16.39221"
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                     <atomArray count="96" elementType="Cu"/>
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                           z3="12.65051"
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                           xFract="0.9963852"
                           y3="0.04816"
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                           z3="13.27024"
                           zFract="0.45757395"/>
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                           xFract="0.33665228"
                           y3="1.63209"
                           yFract="0.20571385"
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                           zFract="0.49126003"/>
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                           xFract="0.32377443"
                           y3="3.79817"
                           yFract="0.47873352"
                           z3="14.17085"
                           zFract="0.48862808"/>
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                           xFract="0.66519906"
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                           yFract="0.16959869"
                           z3="14.82159"
                           zFract="0.51106638"/>
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                           xFract="0.64907745"
                           y3="3.37428"
                           yFract="0.42530506"
                           z3="14.94654"
                           zFract="0.51537481"/>
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                           xFract="0.99130791"
                           y3="0.99701"
                           yFract="0.12566633"
                           z3="15.61314"
                           zFract="0.53835998"/>
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                           xFract="0.98224525"
                           y3="3.00093"
                           yFract="0.37824683"
                           z3="15.68612"
                           zFract="0.54087642"/>
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                           xFract="0.30173982"
                           y3="0.7708"
                           yFract="0.0971541"
                           z3="16.40813"
                           zFract="0.5657722"/>
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                           xFract="0.3106745"
                           y3="2.6477"
                           yFract="0.33372459"
                           z3="16.38809"
                           zFract="0.5650812"/>
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                           xFract="0.9801115"
                           y3="2.06739"
                           yFract="0.26058046"
                           z3="13.40239"
                           zFract="0.46213064"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           xFract="0.01250695"
                           y3="1.89666"
                           yFract="0.2390611"
                           z3="0.2196"
                           zFract="0.00757207"/>
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                           xFract="0.32960271"
                           y3="3.71683"
                           yFract="0.46848116"
                           z3="0.78268"
                           zFract="0.02698775"/>
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                           xFract="0.35163313"
                           y3="1.60155"
                           yFract="0.20186449"
                           z3="0.66177"
                           zFract="0.02281863"/>
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                           xFract="0.67698806"
                           y3="3.26122"
                           yFract="0.41105462"
                           z3="1.46996"
                           zFract="0.050686"/>
                     <atom elementType="Cu"
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                           xFract="0.67037495"
                           y3="1.31554"
                           yFract="0.16581488"
                           z3="1.40155"
                           zFract="0.04832714"/>
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                           xFract="0.02058878"
                           y3="2.86439"
                           yFract="0.36103689"
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                           xFract="0.99477737"
                           y3="0.98782"
                           yFract="0.124508"
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                           zFract="0.08035812"/>
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                           xFract="0.34317229"
                           y3="2.60932"
                           yFract="0.32888705"
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                           zFract="0.09952657"/>
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                           xFract="0.33413809"
                           y3="0.73762"
                           yFract="0.09297199"
                           z3="2.92824"
                           zFract="0.10096926"/>
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                           xFract="0.65303768"
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                           yFract="0.30565729"
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                           zFract="0.12689017"/>
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                           xFract="0.66183603"
                           y3="0.32012"
                           yFract="0.04034895"
                           z3="3.69393"
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                           xFract="0.00543231"
                           y3="1.94916"
                           yFract="0.24567837"
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                           zFract="0.14989879"/>
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                           xFract="0.98689844"
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                           yFract="0.00289143"
                           z3="4.4991"
                           zFract="0.15513442"/>
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                           xFract="0.32744928"
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                           yFract="0.1984878"
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                           xFract="0.32532789"
                           y3="3.57479"
                           yFract="0.45057798"
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                           xFract="0.66213211"
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                           yFract="0.17410852"
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                           xFract="0.65922072"
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                           xFract="0.0000005"
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                           xFract="0.33333382"
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                           xFract="0.33333257"
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                           xFract="0.66695262"
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                           xFract="0.33333404"
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                           xFract="0.99989959"
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                           xFract="0.33058106"
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                           xFract="-0.00000028"
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                           xFract="0.99998522"
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                           xFract="0.00000097"
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                           xFract="0.33333308"
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                           yFract="0.20833303"
                           z3="9.60943"
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                           yFract="0.41666606"
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                     <atom elementType="Cu"
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                           xFract="0.98919477"
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                           yFract="0.38138783"
                           z3="11.20516"
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                           xFract="0.9940005"
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                           z3="11.21556"
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                           xFract="0.33171368"
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                           yFract="0.33240744"
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                           zFract="0.40948197"/>
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                           xFract="0.33900744"
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                           yFract="0.07902783"
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                           xFract="0.65287819"
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                           yFract="0.30962639"
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                           zFract="0.43366813"/>
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                           xFract="-0.00000002"
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                           yFract="0.25000039"
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                           yFract="0.04707336"
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                           yFract="0.00639165"
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                           xFract="0.33659147"
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                           yFract="0.47869192"
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                           xFract="0.66506683"
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                           xFract="0.65037476"
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                           yFract="0.4247177"
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                           xFract="0.99149348"
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                           yFract="0.1270213"
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                           xFract="0.98263196"
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                           xFract="0.97954156"
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                           xFract="0.0000"
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                           xFract="0.66911996"
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                           xFract="0.33491032"
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               </molecule>
               <molecule id="calculation.position.193">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.60174"
                           xFract="0.01749552"
                           y3="7.91194"
                           yFract="0.99724627"
                           z3="0.25195"
                           zFract="0.00868754"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.48011"
                           xFract="0.99022475"
                           y3="3.01517"
                           yFract="0.38004169"
                           z3="11.20301"
                           zFract="0.38629336"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.87965"
                           xFract="0.99330573"
                           y3="1.02446"
                           yFract="0.12912622"
                           z3="11.21406"
                           zFract="0.38667437"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.83228"
                           xFract="0.33139785"
                           y3="2.63176"
                           yFract="0.33171546"
                           z3="11.88032"
                           zFract="0.40964783"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.24633"
                           xFract="0.33619212"
                           y3="0.64183"
                           yFract="0.08089831"
                           z3="11.93755"
                           zFract="0.41162119"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.28364"
                           xFract="0.65078029"
                           y3="2.46666"
                           yFract="0.31090573"
                           z3="12.57473"
                           zFract="0.43359192"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.72893"
                           xFract="0.66880819"
                           y3="0.38375"
                           yFract="0.04836908"
                           z3="12.63543"
                           zFract="0.43568493"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.09773"
                           xFract="0.9946859"
                           y3="0.05312"
                           yFract="0.00669541"
                           z3="13.26403"
                           zFract="0.45735982"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.06013"
                           xFract="0.33643486"
                           y3="1.63612"
                           yFract="0.20622181"
                           z3="14.22015"
                           zFract="0.490328"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.72004"
                           xFract="0.32358413"
                           y3="3.79653"
                           yFract="0.4785268"
                           z3="14.17204"
                           zFract="0.48866911"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.48738"
                           xFract="0.66489357"
                           y3="1.35148"
                           yFract="0.17034487"
                           z3="14.81448"
                           zFract="0.51082122"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.02512"
                           xFract="0.65183339"
                           y3="3.36434"
                           yFract="0.42405219"
                           z3="14.94036"
                           zFract="0.51516171"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.86196"
                           xFract="0.99166558"
                           y3="1.01906"
                           yFract="0.12844559"
                           z3="15.58912"
                           zFract="0.53753174"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.41382"
                           xFract="0.98311507"
                           y3="3.00449"
                           yFract="0.37869555"
                           z3="15.67943"
                           zFract="0.54064574"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.07603"
                           xFract="0.30137454"
                           y3="0.77855"
                           yFract="0.09813094"
                           z3="16.38965"
                           zFract="0.56513499"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.6814"
                           xFract="0.31088311"
                           y3="2.65042"
                           yFract="0.33406743"
                           z3="16.3794"
                           zFract="0.56478155"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.61536"
                           xFract="0.97908272"
                           y3="2.06657"
                           yFract="0.2604771"
                           z3="13.39381"
                           zFract="0.46183479"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.64703"
                           xFract="0.01188452"
                           y3="1.89933"
                           yFract="0.23939764"
                           z3="0.20064"
                           zFract="0.00691831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.71302"
                           xFract="0.33026263"
                           y3="3.7217"
                           yFract="0.46909499"
                           z3="0.78596"
                           zFract="0.02710085"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15922"
                           xFract="0.35105184"
                           y3="1.61252"
                           yFract="0.20324719"
                           z3="0.66384"
                           zFract="0.02289001"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.13068"
                           xFract="0.67432394"
                           y3="3.27058"
                           yFract="0.41223438"
                           z3="1.4666"
                           zFract="0.05057014"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.49128"
                           xFract="0.66783658"
                           y3="1.32707"
                           yFract="0.16726815"
                           z3="1.38225"
                           zFract="0.04766165"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.50837"
                           xFract="0.02084183"
                           y3="2.86542"
                           yFract="0.36116672"
                           z3="2.23791"
                           zFract="0.07716585"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.85919"
                           xFract="0.99307096"
                           y3="1.00173"
                           yFract="0.12626126"
                           z3="2.34027"
                           zFract="0.08069534"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.90409"
                           xFract="0.34106374"
                           y3="2.62385"
                           yFract="0.33071846"
                           z3="2.89545"
                           zFract="0.09983862"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.31502"
                           xFract="0.33577141"
                           y3="0.73013"
                           yFract="0.09202792"
                           z3="2.94808"
                           zFract="0.10165337"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.25672"
                           xFract="0.65149016"
                           y3="2.42665"
                           yFract="0.30586274"
                           z3="3.67755"
                           zFract="0.12680638"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.60958"
                           xFract="0.65893414"
                           y3="0.3355"
                           yFract="0.04228749"
                           z3="3.68561"
                           zFract="0.1270843"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.61505"
                           xFract="0.00321503"
                           y3="1.94614"
                           yFract="0.24529772"
                           z3="4.35504"
                           zFract="0.15016706"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.99735"
                           xFract="0.98505117"
                           y3="0.02573"
                           yFract="0.00324309"
                           z3="4.49051"
                           zFract="0.15483822"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.93215"
                           xFract="0.32550713"
                           y3="1.58775"
                           yFract="0.2001251"
                           z3="5.14613"
                           zFract="0.1774448"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.54536"
                           xFract="0.32267476"
                           y3="3.59161"
                           yFract="0.45269803"
                           z3="5.0538"
                           zFract="0.17426115"/>
                     <atom elementType="Cu"
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                           xFract="0.66058575"
                           y3="1.38907"
                           yFract="0.17508283"
                           z3="5.90052"
                           zFract="0.20345708"/>
                     <atom elementType="Cu"
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                           x3="8.04716"
                           xFract="0.65902425"
                           y3="3.32002"
                           yFract="0.41846596"
                           z3="5.86103"
                           zFract="0.20209541"/>
                     <atom elementType="Cu"
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                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.52667"
                           xFract="0.64881402"
                           y3="0.33432"
                           yFract="0.04213876"
                           z3="16.95114"
                           zFract="0.58449584"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.37705"
                           xFract="0.67145777"
                           y3="2.3760"
                           yFract="0.29947865"
                           z3="17.03016"
                           zFract="0.58722055"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.34843"
                           xFract="0.0149399"
                           y3="3.95281"
                           yFract="0.49822484"
                           z3="0.22312"
                           zFract="0.00769345"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.75425"
                           xFract="0.99924502"
                           y3="6.9357"
                           yFract="0.87419785"
                           z3="11.24347"
                           zFract="0.38768847"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.13222"
                           xFract="0.9986004"
                           y3="4.95552"
                           yFract="0.62460962"
                           z3="11.16493"
                           zFract="0.38498031"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.10715"
                           xFract="0.33655354"
                           y3="6.59151"
                           yFract="0.83081504"
                           z3="11.82959"
                           zFract="0.40789859"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.46693"
                           xFract="0.3296503"
                           y3="4.65112"
                           yFract="0.58624207"
                           z3="11.87886"
                           zFract="0.40959748"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.49223"
                           xFract="0.66189772"
                           y3="6.28611"
                           yFract="0.79232144"
                           z3="12.66073"
                           zFract="0.43655731"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.95281"
                           xFract="0.6675952"
                           y3="4.34421"
                           yFract="0.54755815"
                           z3="12.6638"
                           zFract="0.43666317"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="3.29871"
                           xFract="0.00117857"
                           y3="4.02839"
                           yFract="0.50775118"
                           z3="13.48181"
                           zFract="0.46486914"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.44885"
                           xFract="0.35199338"
                           y3="5.63214"
                           yFract="0.70989297"
                           z3="14.06641"
                           zFract="0.48502686"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.7188"
                           xFract="0.31150071"
                           y3="7.58908"
                           yFract="0.95655196"
                           z3="14.12706"
                           zFract="0.48711814"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.68422"
                           xFract="0.66558362"
                           y3="5.25995"
                           yFract="0.66298095"
                           z3="14.93981"
                           zFract="0.51514275"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.24282"
                           xFract="0.65722114"
                           y3="7.25177"
                           yFract="0.91403632"
                           z3="14.86319"
                           zFract="0.5125008"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="12.08729"
                           xFract="0.98174612"
                           y3="5.06764"
                           yFract="0.63874158"
                           z3="15.90074"
                           zFract="0.54827678"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="5.76152"
                           xFract="0.00023011"
                           y3="7.05411"
                           yFract="0.88912262"
                           z3="15.5939"
                           zFract="0.53769656"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.48428"
                           xFract="0.33451147"
                           y3="4.62416"
                           yFract="0.58284394"
                           z3="16.30016"
                           zFract="0.56204926"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="7.99019"
                           xFract="0.31535548"
                           y3="6.65849"
                           yFract="0.83925741"
                           z3="16.44274"
                           zFract="0.56696559"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="12.89763"
                           xFract="0.99279152"
                           y3="5.95056"
                           yFract="0.75002765"
                           z3="13.52909"
                           zFract="0.46649941"/>
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                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a79 a81" order="S"/>
                     <bond atomRefs2="a79 a82" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;s7s10s12;s8s9s12;s10;s10s12s13s14s15;s10s15s16;s13s16s17;s17s18;s14;s14s20;s6s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26s28;s29s30;s27s28s30s31;s28s31s33;s29s30s32s33;s30s33s34s35;s31s34;s32s35s36;s33s34s36s37;s33s35s39;s24s25s35s36s38s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18;s26s27s28s31;;s2s4s50;s50;s4s6s50s51s52;s52;s6s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s6s10s17s22s53s56s57s58;s8s14s15;s15s17s56s57s60;s56s58s62;s17s19s58s60s62s63;s58s63s64;s19s64s65;s62;s15s17s21s48s62s67;s62s63s64s67s68;s54s55s58s65s66;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s75s76s77;s1s74s76;s77s78;s75s78s79;s27s29s33s35s40s76s79s81;s77s78s80s81;s29s35s42s78s81s82s83;s80s83;s31s33s37s39s40s44;s40s42s81s82s84;s81s83s87;s42s72s73s83s84s87s88;s72s83s85s88s89;s40s44s46s59s71s86;s59s87s91;s2s24s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.194">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.61239"
                           xFract="0.01856069"
                           y3="7.91442"
                           yFract="0.99755885"
                           z3="0.23827"
                           zFract="0.00821584"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.48014"
                           xFract="0.99135175"
                           y3="3.00403"
                           yFract="0.37863757"
                           z3="11.20048"
                           zFract="0.38620612"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.88172"
                           xFract="0.9926468"
                           y3="1.03353"
                           yFract="0.13026943"
                           z3="11.21153"
                           zFract="0.38658714"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.82514"
                           xFract="0.33105656"
                           y3="2.6264"
                           yFract="0.33103987"
                           z3="11.88541"
                           zFract="0.40982334"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23538"
                           xFract="0.33329403"
                           y3="0.65716"
                           yFract="0.08283055"
                           z3="11.92973"
                           zFract="0.41135154"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.27455"
                           xFract="0.64868264"
                           y3="2.47633"
                           yFract="0.31212457"
                           z3="12.5729"
                           zFract="0.43352882"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.72418"
                           xFract="0.66718803"
                           y3="0.3940"
                           yFract="0.04966102"
                           z3="12.62767"
                           zFract="0.43541736"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.09227"
                           xFract="0.99378474"
                           y3="0.05537"
                           yFract="0.00697901"
                           z3="13.26229"
                           zFract="0.45729983"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.06017"
                           xFract="0.33618469"
                           y3="1.63865"
                           yFract="0.2065407"
                           z3="14.20517"
                           zFract="0.48981147"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.71747"
                           xFract="0.32349967"
                           y3="3.79422"
                           yFract="0.47823565"
                           z3="14.17218"
                           zFract="0.48867394"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.48837"
                           xFract="0.66468408"
                           y3="1.35477"
                           yFract="0.17075955"
                           z3="14.81124"
                           zFract="0.5107095"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.03339"
                           xFract="0.65344459"
                           y3="3.35849"
                           yFract="0.42331484"
                           z3="14.93597"
                           zFract="0.51501034"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.87282"
                           xFract="0.99183002"
                           y3="1.03073"
                           yFract="0.12991651"
                           z3="15.57709"
                           zFract="0.53711693"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.41979"
                           xFract="0.98369202"
                           y3="3.00608"
                           yFract="0.37889595"
                           z3="15.67564"
                           zFract="0.54051506"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.07808"
                           xFract="0.30133025"
                           y3="0.7815"
                           yFract="0.09850276"
                           z3="16.38011"
                           zFract="0.56480604"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.68483"
                           xFract="0.31109797"
                           y3="2.65249"
                           yFract="0.33432834"
                           z3="16.3748"
                           zFract="0.56462294"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.61196"
                           xFract="0.97873442"
                           y3="2.06586"
                           yFract="0.26038761"
                           z3="13.38979"
                           zFract="0.46169618"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.64623"
                           xFract="0.01164052"
                           y3="1.90077"
                           yFract="0.23957914"
                           z3="0.1905"
                           zFract="0.00656867"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.71809"
                           xFract="0.33082019"
                           y3="3.72238"
                           yFract="0.4691807"
                           z3="0.78772"
                           zFract="0.02716154"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16086"
                           xFract="0.35070281"
                           y3="1.61799"
                           yFract="0.20393664"
                           z3="0.66509"
                           zFract="0.02293311"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.1233"
                           xFract="0.67289929"
                           y3="3.27567"
                           yFract="0.41287594"
                           z3="1.46477"
                           zFract="0.05050704"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.4856"
                           xFract="0.66654523"
                           y3="1.33292"
                           yFract="0.16800551"
                           z3="1.37275"
                           zFract="0.04733408"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.50879"
                           xFract="0.02071219"
                           y3="2.86722"
                           yFract="0.3613936"
                           z3="2.23297"
                           zFract="0.07699551"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.85791"
                           xFract="0.99219394"
                           y3="1.00886"
                           yFract="0.12715995"
                           z3="2.3446"
                           zFract="0.08084465"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.9015"
                           xFract="0.34000477"
                           y3="2.63118"
                           yFract="0.33164236"
                           z3="2.90007"
                           zFract="0.09999793"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.31794"
                           xFract="0.3366977"
                           y3="0.72452"
                           yFract="0.09132082"
                           z3="2.95754"
                           zFract="0.10197956"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.25125"
                           xFract="0.65084085"
                           y3="2.42639"
                           yFract="0.30582997"
                           z3="3.67626"
                           zFract="0.1267619"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.60499"
                           xFract="0.65756263"
                           y3="0.34348"
                           yFract="0.04329332"
                           z3="3.68138"
                           zFract="0.12693844"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.60394"
                           xFract="0.00195592"
                           y3="1.94502"
                           yFract="0.24515655"
                           z3="4.36055"
                           zFract="0.15035705"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.99133"
                           xFract="0.98418672"
                           y3="0.02693"
                           yFract="0.00339434"
                           z3="4.48559"
                           zFract="0.15466858"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.93095"
                           xFract="0.32463797"
                           y3="1.5949"
                           yFract="0.20102631"
                           z3="5.14223"
                           zFract="0.17731032"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.54266"
                           xFract="0.3214328"
                           y3="3.60062"
                           yFract="0.45383368"
                           z3="5.04816"
                           zFract="0.17406667"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.47961"
                           xFract="0.65975743"
                           y3="1.3929"
                           yFract="0.17556558"
                           z3="5.90481"
                           zFract="0.203605"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.05135"
                           xFract="0.65898912"
                           y3="3.3255"
                           yFract="0.41915667"
                           z3="5.86347"
                           zFract="0.20217955"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.53978"
                           xFract="0.65171064"
                           y3="0.32165"
                           yFract="0.0405418"
                           z3="16.94591"
                           zFract="0.58431551"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.38998"
                           xFract="0.67367774"
                           y3="2.36982"
                           yFract="0.29869971"
                           z3="17.02059"
                           zFract="0.58689056"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.35454"
                           xFract="0.01556136"
                           y3="3.95413"
                           yFract="0.49839121"
                           z3="0.22645"
                           zFract="0.00780827"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.74689"
                           xFract="0.99890177"
                           y3="6.93009"
                           yFract="0.87349075"
                           z3="11.24127"
                           zFract="0.38761261"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.13121"
                           xFract="0.99760445"
                           y3="4.96416"
                           yFract="0.62569863"
                           z3="11.16845"
                           zFract="0.38510169"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.11105"
                           xFract="0.33726508"
                           y3="6.58923"
                           yFract="0.83052766"
                           z3="11.82421"
                           zFract="0.40771309"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.46073"
                           xFract="0.32911655"
                           y3="4.64882"
                           yFract="0.58595217"
                           z3="11.87733"
                           zFract="0.40954473"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.50232"
                           xFract="0.66360563"
                           y3="6.28153"
                           yFract="0.79174417"
                           z3="12.66483"
                           zFract="0.43669868"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.95492"
                           xFract="0.66788099"
                           y3="4.34396"
                           yFract="0.54752664"
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                           zFract="0.43643007"/>
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                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
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                     <bond atomRefs2="a73 a89" order="S"/>
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                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;s7s10s12;s8s9s12;s10;s10s12s13s14s15;s10s15s16;s13s16s17;s17s18;s14;s14s15s20;s6s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26s28;s29s30;s27s28s30s31;s28s31s33;s29s30s32s33;s30s33s34s35;s31s34;s32s35s36;s33s34s36s37;s33s35s39;s24s25s35s36s38s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18;s26s27s28s31;;s2s4s50;s50;s4s6s50s51s52;s52;s6s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s6s10s17s22s53s56s57s58;s8s14s15;s15s17s56s57s60;s56s58s62;s17s19s58s60s62s63;s58s63s64;s19s64s65;s62;s15s17s21s48s62s67;s62s63s64s67s68;s54s55s58s65s66;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s75s76s77;s77;s77s78s79;s75s78;s27s29s33s35s40s76s81;s77s78s80s81;s29s35s42s78s81s82s83;s79s80s83;s31s33s37s39s40s44;s40s42s81s82s84;s81s83s87;s42s72s73s83s84s87s88;s72s83s85s88s89;s40s44s46s59s71s86;s59s87s91;s2s24s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.195">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.62301"
                           xFract="0.01965543"
                           y3="7.91657"
                           yFract="0.99782985"
                           z3="0.22389"
                           zFract="0.00772"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.4806"
                           xFract="0.99256211"
                           y3="2.99259"
                           yFract="0.37719563"
                           z3="11.19756"
                           zFract="0.38610543"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.88407"
                           xFract="0.99202346"
                           y3="1.04259"
                           yFract="0.13141138"
                           z3="11.2080"
                           zFract="0.38646542"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.81793"
                           xFract="0.33068544"
                           y3="2.62125"
                           yFract="0.33039075"
                           z3="11.89069"
                           zFract="0.4100054"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.22421"
                           xFract="0.33033652"
                           y3="0.67281"
                           yFract="0.08480313"
                           z3="11.92168"
                           zFract="0.41107397"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.26513"
                           xFract="0.64660171"
                           y3="2.48543"
                           yFract="0.31327156"
                           z3="12.57147"
                           zFract="0.43347952"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.71869"
                           xFract="0.66548858"
                           y3="0.40413"
                           yFract="0.05093784"
                           z3="12.6198"
                           zFract="0.43514599"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.08644"
                           xFract="0.99285703"
                           y3="0.05743"
                           yFract="0.00723866"
                           z3="13.2614"
                           zFract="0.45726914"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.05973"
                           xFract="0.33584197"
                           y3="1.64151"
                           yFract="0.20690118"
                           z3="14.18934"
                           zFract="0.48926563"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.71422"
                           xFract="0.32343106"
                           y3="3.79092"
                           yFract="0.4778197"
                           z3="14.17205"
                           zFract="0.48866945"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.48922"
                           xFract="0.66444219"
                           y3="1.35821"
                           yFract="0.17119314"
                           z3="14.80823"
                           zFract="0.51060571"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.04238"
                           xFract="0.65519613"
                           y3="3.35213"
                           yFract="0.42251321"
                           z3="14.93067"
                           zFract="0.51482759"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.88384"
                           xFract="0.99199203"
                           y3="1.04262"
                           yFract="0.13141517"
                           z3="15.5651"
                           zFract="0.5367035"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.42643"
                           xFract="0.98435877"
                           y3="3.0076"
                           yFract="0.37908754"
                           z3="15.67156"
                           zFract="0.54037437"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.08044"
                           xFract="0.30139583"
                           y3="0.78374"
                           yFract="0.0987851"
                           z3="16.37039"
                           zFract="0.56447088"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.6893"
                           xFract="0.31140195"
                           y3="2.65495"
                           yFract="0.3346384"
                           z3="16.3700"
                           zFract="0.56445743"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.60932"
                           xFract="0.9784941"
                           y3="2.06501"
                           yFract="0.26028048"
                           z3="13.38591"
                           zFract="0.46156239"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.64586"
                           xFract="0.01144156"
                           y3="1.90229"
                           yFract="0.23977073"
                           z3="0.18002"
                           zFract="0.00620731"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.7234"
                           xFract="0.33153344"
                           y3="3.72181"
                           yFract="0.46910886"
                           z3="0.78954"
                           zFract="0.0272243"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1621"
                           xFract="0.35030942"
                           y3="1.62341"
                           yFract="0.2046198"
                           z3="0.66651"
                           zFract="0.02298207"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.11579"
                           xFract="0.67143539"
                           y3="3.28099"
                           yFract="0.41354649"
                           z3="1.46287"
                           zFract="0.05044153"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.47997"
                           xFract="0.6652641"
                           y3="1.33873"
                           yFract="0.16873782"
                           z3="1.36339"
                           zFract="0.04701134"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.50843"
                           xFract="0.0204096"
                           y3="2.86978"
                           yFract="0.36171627"
                           z3="2.22807"
                           zFract="0.07682655"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.85656"
                           xFract="0.99130625"
                           y3="1.01601"
                           yFract="0.12806116"
                           z3="2.34837"
                           zFract="0.08097464"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.89891"
                           xFract="0.33895084"
                           y3="2.63846"
                           yFract="0.33255995"
                           z3="2.90467"
                           zFract="0.10015654"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.32032"
                           xFract="0.3376662"
                           y3="0.71783"
                           yFract="0.09047759"
                           z3="2.96656"
                           zFract="0.10229058"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.24593"
                           xFract="0.6502756"
                           y3="2.42548"
                           yFract="0.30571527"
                           z3="3.67496"
                           zFract="0.12671707"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.60108"
                           xFract="0.65625997"
                           y3="0.35161"
                           yFract="0.04431805"
                           z3="3.67716"
                           zFract="0.12679293"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.59233"
                           xFract="0.00059573"
                           y3="1.94429"
                           yFract="0.24506454"
                           z3="4.36707"
                           zFract="0.15058186"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.98549"
                           xFract="0.9833566"
                           y3="0.02801"
                           yFract="0.00353047"
                           z3="4.48033"
                           zFract="0.15448721"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.93065"
                           xFract="0.32383357"
                           y3="1.60251"
                           yFract="0.20198549"
                           z3="5.13878"
                           zFract="0.17719136"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.54079"
                           xFract="0.32025805"
                           y3="3.60998"
                           yFract="0.45501345"
                           z3="5.04349"
                           zFract="0.17390565"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.47577"
                           xFract="0.65890003"
                           y3="1.3967"
                           yFract="0.17604454"
                           z3="5.90917"
                           zFract="0.20375534"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.05602"
                           xFract="0.65899513"
                           y3="3.33116"
                           yFract="0.41987008"
                           z3="5.86625"
                           zFract="0.20227541"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.55345"
                           xFract="0.65464817"
                           y3="0.30926"
                           yFract="0.03898012"
                           z3="16.94033"
                           zFract="0.5841231"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40223"
                           xFract="0.67586718"
                           y3="2.36311"
                           yFract="0.29785396"
                           z3="17.01084"
                           zFract="0.58655437"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.36032"
                           xFract="0.01614913"
                           y3="3.95538"
                           yFract="0.49854877"
                           z3="0.22935"
                           zFract="0.00790827"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
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                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
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                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5s6;s2s3s5;s3s8;s4s5s7s8;s3;s5s8s9s10;s7s10s12;s8s9s12;s10;s10s12s13s14s15;s10s15s16;s13s16s17;s17s18;s14;s14s15s20;s6s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26s28;s29s30;s27s28s30s31;s28s31s33;s29s30s32s33;s30s33s34s35;s31s34;s32s35s36;s33s34s36s37;s33s35s39;s24s25s35s36s38s39s40;s24s35s40s41;s11s23s37;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18;s26s27s28s31;;s2s4s50;s50;s4s6s50s51s52;s52;s6s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s6s10s17s22s53s56s57s58;s8s14s15;s15s17s56s57s60;s56s58s62;s17s19s58s60s62s63;s58s63s64;s19s64s65;s62;s15s17s21s48s62s67;s62s63s64s67s68;s54s55s58s65s66;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s75s76s77;s77;s77s78s79;s75s78;s27s29s33s35s40s76s81;s77s78s80s81;s29s35s42s78s81s82s83;s79s80s83;s31s33s37s39s40s44;s40s42s81s82s84;s81s83s87;s42s72s73s83s84s87s88;s72s83s85s88s89;s40s44s46s59s71s86;s59s87s91;s2s24s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.196">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.63352"
                           xFract="0.0207749"
                           y3="7.91834"
                           yFract="0.99805294"
                           z3="0.2090"
                           zFract="0.00720657"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.48151"
                           xFract="0.99384316"
                           y3="2.9810"
                           yFract="0.37573479"
                           z3="11.19424"
                           zFract="0.38599096"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.88659"
                           xFract="0.9914322"
                           y3="1.05154"
                           yFract="0.13253947"
                           z3="11.2035"
                           zFract="0.38631025"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.81069"
                           xFract="0.33027433"
                           y3="2.61646"
                           yFract="0.329787"
                           z3="11.89609"
                           zFract="0.41019159"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.21289"
                           xFract="0.32734636"
                           y3="0.6886"
                           yFract="0.08679335"
                           z3="11.91345"
                           zFract="0.41079019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.25548"
                           xFract="0.64455892"
                           y3="2.49387"
                           yFract="0.31433536"
                           z3="12.57043"
                           zFract="0.43344365"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.71252"
                           xFract="0.66372935"
                           y3="0.41402"
                           yFract="0.05218441"
                           z3="12.61189"
                           zFract="0.43487325"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.08027"
                           xFract="0.99190851"
                           y3="0.05928"
                           yFract="0.00747184"
                           z3="13.26133"
                           zFract="0.45726672"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.05883"
                           xFract="0.33541218"
                           y3="1.64467"
                           yFract="0.20729948"
                           z3="14.17278"
                           zFract="0.48869462"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.71033"
                           xFract="0.32338425"
                           y3="3.78662"
                           yFract="0.47727772"
                           z3="14.1717"
                           zFract="0.48865738"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.48993"
                           xFract="0.66417191"
                           y3="1.36176"
                           yFract="0.17164059"
                           z3="14.80547"
                           zFract="0.51051054"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.05202"
                           xFract="0.6570703"
                           y3="3.34535"
                           yFract="0.42165863"
                           z3="14.92445"
                           zFract="0.51461312"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.89493"
                           xFract="0.99216268"
                           y3="1.05451"
                           yFract="0.13291382"
                           z3="15.5532"
                           zFract="0.53629318"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.43373"
                           xFract="0.98511207"
                           y3="3.00907"
                           yFract="0.37927282"
                           z3="15.66719"
                           zFract="0.54022369"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.0832"
                           xFract="0.30158442"
                           y3="0.78525"
                           yFract="0.09897543"
                           z3="16.36052"
                           zFract="0.56413055"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.6948"
                           xFract="0.31179985"
                           y3="2.65774"
                           yFract="0.33499006"
                           z3="16.3650"
                           zFract="0.56428503"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.60745"
                           xFract="0.97835795"
                           y3="2.06407"
                           yFract="0.260162"
                           z3="13.38217"
                           zFract="0.46143343"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.64592"
                           xFract="0.01128259"
                           y3="1.90394"
                           yFract="0.2399787"
                           z3="0.16929"
                           zFract="0.00583732"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.72893"
                           xFract="0.33240292"
                           y3="3.71996"
                           yFract="0.46887568"
                           z3="0.79141"
                           zFract="0.02728878"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16291"
                           xFract="0.34987099"
                           y3="1.62875"
                           yFract="0.20529287"
                           z3="0.6681"
                           zFract="0.0230369"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.10827"
                           xFract="0.66995009"
                           y3="3.28651"
                           yFract="0.41424225"
                           z3="1.46092"
                           zFract="0.05037429"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.47449"
                           xFract="0.66401359"
                           y3="1.34442"
                           yFract="0.169455"
                           z3="1.35421"
                           zFract="0.0466948"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.50724"
                           xFract="0.01993795"
                           y3="2.8730"
                           yFract="0.36212212"
                           z3="2.22327"
                           zFract="0.07666104"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.85515"
                           xFract="0.99041619"
                           y3="1.02311"
                           yFract="0.12895606"
                           z3="2.35142"
                           zFract="0.08107981"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.89629"
                           xFract="0.33790429"
                           y3="2.64563"
                           yFract="0.33346368"
                           z3="2.9092"
                           zFract="0.10031274"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.32205"
                           xFract="0.33864619"
                           y3="0.71023"
                           yFract="0.08951966"
                           z3="2.97504"
                           zFract="0.10258298"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.2408"
                           xFract="0.64979634"
                           y3="2.42395"
                           yFract="0.30552242"
                           z3="3.67368"
                           zFract="0.12667294"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.59791"
                           xFract="0.65503862"
                           y3="0.35984"
                           yFract="0.04535539"
                           z3="3.67297"
                           zFract="0.12664846"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.67772"
                           xFract="0.99914024"
                           y3="1.94403"
                           yFract="0.24503177"
                           z3="4.37454"
                           zFract="0.15083944"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.97983"
                           xFract="0.98256282"
                           y3="0.02895"
                           yFract="0.00364895"
                           z3="4.47479"
                           zFract="0.15429618"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.93124"
                           xFract="0.3230927"
                           y3="1.61058"
                           yFract="0.20300266"
                           z3="5.13581"
                           zFract="0.17708895"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.53977"
                           xFract="0.31915499"
                           y3="3.61967"
                           yFract="0.4562348"
                           z3="5.03987"
                           zFract="0.17378082"/>
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                     <bond atomRefs2="a79 a80" order="S"/>
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                     <bond atomRefs2="a89 a90" order="S"/>
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                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
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                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.197">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.64383"
                           xFract="0.02191203"
                           y3="7.91969"
                           yFract="0.9982231"
                           z3="0.19375"
                           zFract="0.00668073"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.48288"
                           xFract="0.99517699"
                           y3="2.96945"
                           yFract="0.37427899"
                           z3="11.19049"
                           zFract="0.38586165"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.88917"
                           xFract="0.99087356"
                           y3="1.06024"
                           yFract="0.13363605"
                           z3="11.19807"
                           zFract="0.38612302"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.80347"
                           xFract="0.3298203"
                           y3="2.61212"
                           yFract="0.32923997"
                           z3="11.90151"
                           zFract="0.41037848"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2015"
                           xFract="0.32435562"
                           y3="0.70431"
                           yFract="0.08877349"
                           z3="11.90504"
                           zFract="0.4105002"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.24567"
                           xFract="0.64257099"
                           y3="2.50157"
                           yFract="0.3153059"
                           z3="12.5698"
                           zFract="0.43342193"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.7057"
                           xFract="0.66192615"
                           y3="0.42355"
                           yFract="0.0533856"
                           z3="12.60397"
                           zFract="0.43460015"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.07383"
                           xFract="0.99095085"
                           y3="0.06089"
                           yFract="0.00767477"
                           z3="13.26202"
                           zFract="0.45729052"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.05747"
                           xFract="0.33489635"
                           y3="1.64812"
                           yFract="0.20773433"
                           z3="14.15561"
                           zFract="0.48810258"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.70589"
                           xFract="0.32336833"
                           y3="3.78134"
                           yFract="0.47661221"
                           z3="14.17117"
                           zFract="0.48863911"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.49048"
                           xFract="0.66387682"
                           y3="1.36536"
                           yFract="0.17209435"
                           z3="14.80296"
                           zFract="0.51042399"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.06224"
                           xFract="0.65904735"
                           y3="3.33826"
                           yFract="0.42076499"
                           z3="14.91731"
                           zFract="0.51436692"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.90599"
                           xFract="0.99234879"
                           y3="1.06621"
                           yFract="0.13438852"
                           z3="15.54146"
                           zFract="0.53588837"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.44169"
                           xFract="0.98594486"
                           y3="3.01056"
                           yFract="0.37946063"
                           z3="15.66257"
                           zFract="0.54006439"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.08642"
                           xFract="0.30190746"
                           y3="0.78599"
                           yFract="0.0990687"
                           z3="16.35053"
                           zFract="0.56378608"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.70136"
                           xFract="0.31230446"
                           y3="2.66077"
                           yFract="0.33537198"
                           z3="16.35978"
                           zFract="0.56410503"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.60635"
                           xFract="0.97832294"
                           y3="2.06307"
                           yFract="0.26003595"
                           z3="13.37851"
                           zFract="0.46130723"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.64643"
                           xFract="0.01116609"
                           y3="1.90572"
                           yFract="0.24020305"
                           z3="0.1584"
                           zFract="0.00546182"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.73462"
                           xFract="0.33342324"
                           y3="3.71681"
                           yFract="0.46847864"
                           z3="0.7933"
                           zFract="0.02735395"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16322"
                           xFract="0.34938494"
                           y3="1.63395"
                           yFract="0.20594829"
                           z3="0.66986"
                           zFract="0.02309758"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.10085"
                           xFract="0.66846302"
                           y3="3.29217"
                           yFract="0.41495565"
                           z3="1.45894"
                           zFract="0.05030602"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.46925"
                           xFract="0.66281188"
                           y3="1.34992"
                           yFract="0.17014824"
                           z3="1.34524"
                           zFract="0.0463855"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.50516"
                           xFract="0.01929992"
                           y3="2.87678"
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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="7.92059"
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                           z3="0.17832"
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                           z3="9.60943"
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                           y3="1.65287"
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                           z3="9.60943"
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                           xFract="0.6666674"
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                           yFract="0.41666606"
                           z3="10.34862"
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                           y3="1.3223"
                           yFract="0.16666693"
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                           xFract="0.9965432"
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                           yFract="0.37285218"
                           z3="11.18628"
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                           xFract="0.99034605"
                           y3="1.06857"
                           yFract="0.13468599"
                           z3="11.19177"
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                           y3="2.60838"
                           yFract="0.32876857"
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                           y3="0.71975"
                           yFract="0.0907196"
                           z3="11.89651"
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                           z3="12.56958"
                           zFract="0.43341435"/>
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                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
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                           z3="12.59608"
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                           yFract="0.00784745"
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                           yFract="0.20820195"
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                           xFract="0.32338769"
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                           yFract="0.47582696"
                           z3="14.1705"
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                           y3="1.36894"
                           yFract="0.17254558"
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                           yFract="0.41984739"
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                           xFract="0.0000"
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                     <atomArray count="96" elementType="Cu"/>
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                           x3="8.06034"
                           xFract="0.98903481"
                           y3="0.06337"
                           yFract="0.00798736"
                           z3="13.26534"
                           zFract="0.45740499"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.05345"
                           xFract="0.33363153"
                           y3="1.65574"
                           yFract="0.20869477"
                           z3="14.1201"
                           zFract="0.48687815"/>
                     <atom elementType="Cu"
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                           x3="5.69563"
                           xFract="0.32344739"
                           y3="3.76799"
                           yFract="0.47492953"
                           z3="14.16976"
                           zFract="0.48859049"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.4911"
                           xFract="0.66323848"
                           y3="1.37245"
                           yFract="0.172988"
                           z3="14.79872"
                           zFract="0.51027779"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.08406"
                           xFract="0.66321726"
                           y3="3.32363"
                           yFract="0.41892097"
                           z3="14.90038"
                           zFract="0.51378315"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.92769"
                           xFract="0.99280325"
                           y3="1.08828"
                           yFract="0.1371703"
                           z3="15.51872"
                           zFract="0.53510427"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.45947"
                           xFract="0.98782199"
                           y3="3.01372"
                           yFract="0.37985892"
                           z3="15.65266"
                           zFract="0.53972268"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.09449"
                           xFract="0.30299685"
                           y3="0.78507"
                           yFract="0.09895274"
                           z3="16.33029"
                           zFract="0.56308818"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.71757"
                           xFract="0.31365092"
                           y3="2.66727"
                           yFract="0.33619126"
                           z3="16.34869"
                           zFract="0.56372264"/>
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                           id="a22"
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                           xFract="0.97853516"
                           y3="2.0611"
                           yFract="0.25978765"
                           z3="13.37124"
                           zFract="0.46105655"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
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                           x3="1.64874"
                           xFract="0.01104097"
                           y3="1.90979"
                           yFract="0.24071605"
                           z3="0.13651"
                           zFract="0.00470703"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.7463"
                           xFract="0.33587806"
                           y3="3.70677"
                           yFract="0.46721317"
                           z3="0.79705"
                           zFract="0.02748325"/>
                     <atom elementType="Cu"
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                           x3="4.16222"
                           xFract="0.3482652"
                           y3="1.64383"
                           yFract="0.2071936"
                           z3="0.67393"
                           zFract="0.02323792"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.08682"
                           xFract="0.66556774"
                           y3="3.3037"
                           yFract="0.41640893"
                           z3="1.45498"
                           zFract="0.05016947"/>
                     <atom elementType="Cu"
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                           x3="6.45991"
                           xFract="0.66063999"
                           y3="1.36002"
                           yFract="0.17142128"
                           z3="1.32811"
                           zFract="0.04579484"/>
                     <atom elementType="Cu"
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                           x3="2.49822"
                           xFract="0.01754341"
                           y3="2.8857"
                           yFract="0.36372287"
                           z3="2.21017"
                           zFract="0.07620934"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.85047"
                           xFract="0.98778019"
                           y3="1.04352"
                           yFract="0.1315286"
                           z3="2.3552"
                           zFract="0.08121015"/>
                     <atom elementType="Cu"
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                           x3="4.88802"
                           xFract="0.33485116"
                           y3="2.66578"
                           yFract="0.33600345"
                           z3="2.92189"
                           zFract="0.10075031"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.32259"
                           xFract="0.34137391"
                           y3="0.68384"
                           yFract="0.08619338"
                           z3="2.99629"
                           zFract="0.10331571"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.22691"
                           xFract="0.64885942"
                           y3="2.41623"
                           yFract="0.30454937"
                           z3="3.67027"
                           zFract="0.12655536"/>
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                           id="a36"
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                           xFract="0.65195751"
                           y3="0.38475"
                           yFract="0.04849512"
                           z3="3.66095"
                           zFract="0.12623399"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.64045"
                           xFract="0.99425216"
                           y3="1.94686"
                           yFract="0.24538847"
                           z3="4.40187"
                           zFract="0.15178181"/>
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                           xFract="0.98037434"
                           y3="0.03107"
                           yFract="0.00391616"
                           z3="4.45724"
                           zFract="0.15369103"/>
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                           x3="3.93809"
                           xFract="0.32122217"
                           y3="1.63752"
                           yFract="0.20639827"
                           z3="5.13016"
                           zFract="0.17689413"/>
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                           xFract="0.31632396"
                           y3="3.65022"
                           yFract="0.46008542"
                           z3="5.03584"
                           zFract="0.17364186"/>
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                           xFract="0.65523602"
                           y3="1.41191"
                           yFract="0.17796166"
                           z3="5.92605"
                           zFract="0.20433738"/>
                     <atom elementType="Cu"
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                           x3="8.07846"
                           xFract="0.65940686"
                           y3="3.35456"
                           yFract="0.42281949"
                           z3="5.87992"
                           zFract="0.20274676"/>
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                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
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                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
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                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
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                           id="a47"
                           x3="5.61275"
                           xFract="0.6665605"
                           y3="0.26375"
                           yFract="0.0332439"
                           z3="16.91493"
                           zFract="0.58324728"/>
                     <atom elementType="Cu"
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                           xFract="0.68416729"
                           y3="2.33139"
                           yFract="0.29385587"
                           z3="16.97133"
                           zFract="0.58519202"/>
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                           x3="3.37921"
                           xFract="0.0180615"
                           y3="3.95955"
                           yFract="0.49907437"
                           z3="0.23492"
                           zFract="0.00810033"/>
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                           id="a50"
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                           id="a54"
                           x3="13.70867"
                           xFract="0.99706257"
                           y3="6.90152"
                           yFract="0.86988969"
                           z3="11.21694"
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                           xFract="0.9926211"
                           y3="5.0066"
                           yFract="0.6310479"
                           z3="11.18544"
                           zFract="0.38568752"/>
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                           xFract="0.34027081"
                           y3="6.58241"
                           yFract="0.82966805"
                           z3="11.79633"
                           zFract="0.40675175"/>
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                           xFract="0.32568568"
                           y3="4.64173"
                           yFract="0.58505852"
                           z3="11.86738"
                           zFract="0.40920164"/>
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                           xFract="0.67196333"
                           y3="6.26434"
                           yFract="0.78957748"
                           z3="12.68261"
                           zFract="0.43731176"/>
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                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           id="a60"
                           x3="8.96565"
                           xFract="0.66953785"
                           y3="4.34067"
                           yFract="0.54711195"
                           z3="12.61738"
                           zFract="0.43506255"/>
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                           xFract="0.00513404"
                           y3="4.03912"
                           yFract="0.50910363"
                           z3="13.48415"
                           zFract="0.46494983"/>
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                           x3="7.46039"
                           xFract="0.3569195"
                           y3="5.59742"
                           yFract="0.70551675"
                           z3="14.10135"
                           zFract="0.48623163"/>
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                           xFract="0.30870867"
                           y3="7.66293"
                           yFract="0.96586025"
                           z3="14.08173"
                           zFract="0.48555511"/>
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                           x3="9.70072"
                           xFract="0.6673662"
                           y3="5.26248"
                           yFract="0.66329984"
                           z3="14.86063"
                           zFract="0.51241253"/>
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                           xFract="0.65890791"
                           y3="7.25514"
                           yFract="0.91446109"
                           z3="14.8559"
                           zFract="0.51224943"/>
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                           xFract="0.98321337"
                           y3="5.03364"
                           yFract="0.63445611"
                           z3="15.92326"
                           zFract="0.54905329"/>
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                           xFract="0.0076974"
                           y3="7.01316"
                           yFract="0.88396116"
                           z3="15.60526"
                           zFract="0.53808827"/>
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                           x3="6.5330"
                           xFract="0.34094467"
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                           yFract="0.58232338"
                           z3="16.29473"
                           zFract="0.56186203"/>
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                           id="a69"
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                           xFract="0.32622771"
                           y3="6.6182"
                           yFract="0.83417913"
                           z3="16.47221"
                           zFract="0.56798176"/>
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                           id="a70"
                           x3="4.86844"
                           xFract="0.00111794"
                           y3="5.95151"
                           yFract="0.75014739"
                           z3="13.53189"
                           zFract="0.46659596"/>
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                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           id="a72"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a73"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a74"
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                           xFract="0.03376027"
                           y3="5.84594"
                           yFract="0.73684101"
                           z3="0.14778"
                           zFract="0.00509563"/>
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                           x3="9.03359"
                           xFract="0.35852364"
                           y3="7.50828"
                           yFract="0.94636767"
                           z3="0.67522"
                           zFract="0.0232824"/>
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                           id="a76"
                           x3="7.35233"
                           xFract="0.35095656"
                           y3="5.52421"
                           yFract="0.69628913"
                           z3="0.70999"
                           zFract="0.02448132"/>
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                           x3="11.34591"
                           xFract="0.67460996"
                           y3="7.20558"
                           yFract="0.90821439"
                           z3="1.46989"
                           zFract="0.05068359"/>
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                           x3="9.70659"
                           xFract="0.66269345"
                           y3="5.31601"
                           yFract="0.67004693"
                           z3="1.51017"
                           zFract="0.05207249"/>
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                           x3="13.72192"
                           xFract="0.9943005"
                           y3="6.94514"
                           yFract="0.8753877"
                           z3="2.25487"
                           zFract="0.07775065"/>
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                           x3="12.05756"
                           xFract="0.99941923"
                           y3="4.85596"
                           yFract="0.61206076"
                           z3="2.3263"
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                           x3="8.13964"
                           xFract="0.32494567"
                           y3="6.74642"
                           yFract="0.85034039"
                           z3="3.1200"
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                           x3="6.47288"
                           xFract="0.32639307"
                           y3="4.69071"
                           yFract="0.59123212"
                           z3="2.96012"
                           zFract="0.10206852"/>
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                           x3="10.42546"
                           xFract="0.64590978"
                           y3="6.36289"
                           yFract="0.80199904"
                           z3="3.72768"
                           zFract="0.12853492"/>
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                           x3="8.94577"
                           xFract="0.65922975"
                           y3="4.41855"
                           yFract="0.5569282"
                           z3="3.6947"
                           zFract="0.12739773"/>
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                           x3="12.84563"
                           xFract="0.98298972"
                           y3="5.98408"
                           yFract="0.75425262"
                           z3="4.47395"
                           zFract="0.15426722"/>
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                           x3="3.22838"
                           xFract="0.00145321"
                           y3="3.93953"
                           yFract="0.49655098"
                           z3="4.46167"
                           zFract="0.15384379"/>
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                           xFract="0.33009501"
                           y3="5.59356"
                           yFract="0.70503022"
                           z3="5.16335"
                           zFract="0.17803856"/>
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                           xFract="0.31802613"
                           y3="7.67414"
                           yFract="0.96727319"
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                           xFract="0.65778677"
                           y3="5.37077"
                           yFract="0.67694906"
                           z3="5.98164"
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                           xFract="0.66723374"
                           y3="7.37071"
                           yFract="0.9290279"
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                           x3="4.04869"
                           xFract="-0.00000078"
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                           yFract="0.62500035"
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                           zFract="0.22939247"/>
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="6.65268"
                           zFract="0.22939247"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="7.39187"
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                           xFract="0.33333354"
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                           yFract="0.83333338"
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                           x3="8.94715"
                           xFract="0.67037803"
                           y3="4.30968"
                           yFract="0.54320587"
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                           x3="10.42659"
                           xFract="0.64408406"
                           y3="6.38238"
                           yFract="0.80445562"
                           z3="16.95381"
                           zFract="0.58458791"/>
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                     <atom elementType="Cu"
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                           xFract="0.99927809"
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                           zFract="0.38539029"/>
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                           y3="2.60315"
                           yFract="0.32810937"
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                           yFract="0.09439249"
                           z3="11.87919"
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                           yFract="0.31754947"
                           z3="12.57032"
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                           xFract="-0.00000002"
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                           yFract="0.25000039"
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                           xFract="0.6564586"
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                           xFract="0.98809451"
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                           yFract="0.00809449"
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                           xFract="0.32355127"
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                     <atom elementType="Cu"
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                           xFract="0.66290259"
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                           yFract="0.17341402"
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                           xFract="0.66535471"
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                           yFract="0.4180059"
                           z3="14.89069"
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                           yFract="0.13842821"
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                           xFract="0.98885108"
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                           yFract="0.38008076"
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                           xFract="0.30377655"
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                           yFract="0.09874225"
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                           xFract="0.97877164"
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                           xFract="0.0000"
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                  </formula>
               </molecule>
               <molecule id="calculation.position.201">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.68145"
                           xFract="0.02649949"
                           y3="7.92027"
                           yFract="0.99829621"
                           z3="0.13239"
                           zFract="0.00456497"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.39534"
                           xFract="0.00059698"
                           y3="2.92776"
                           yFract="0.36902425"
                           z3="11.17074"
                           zFract="0.38518065"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.89774"
                           xFract="0.98892504"
                           y3="1.09006"
                           yFract="0.13739465"
                           z3="11.16833"
                           zFract="0.38509755"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.77588"
                           xFract="0.32744356"
                           y3="2.6019"
                           yFract="0.32795181"
                           z3="11.92127"
                           zFract="0.41105983"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.15679"
                           xFract="0.31300282"
                           y3="0.76214"
                           yFract="0.09606257"
                           z3="11.87048"
                           zFract="0.40930853"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20684"
                           xFract="0.63558348"
                           y3="2.52331"
                           yFract="0.31804608"
                           z3="12.57123"
                           zFract="0.43347124"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.67336"
                           xFract="0.65468338"
                           y3="0.45577"
                           yFract="0.05744671"
                           z3="12.57311"
                           zFract="0.43353606"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.04647"
                           xFract="0.9871757"
                           y3="0.06482"
                           yFract="0.00817012"
                           z3="13.27073"
                           zFract="0.45759085"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.04783"
                           xFract="0.33209854"
                           y3="1.66406"
                           yFract="0.20974345"
                           z3="14.08418"
                           zFract="0.48563959"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.68411"
                           xFract="0.32370361"
                           y3="3.75134"
                           yFract="0.47283091"
                           z3="14.16822"
                           zFract="0.48853739"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.4910"
                           xFract="0.66256263"
                           y3="1.37903"
                           yFract="0.17381736"
                           z3="14.79549"
                           zFract="0.51016642"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.10701"
                           xFract="0.66749243"
                           y3="3.30934"
                           yFract="0.41711982"
                           z3="14.88027"
                           zFract="0.51308974"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.9483"
                           xFract="0.99343064"
                           y3="1.1073"
                           yFract="0.13956764"
                           z3="15.49739"
                           zFract="0.53436878"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.47957"
                           xFract="0.98993421"
                           y3="3.01739"
                           yFract="0.3803215"
                           z3="15.64215"
                           zFract="0.53936028"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.10508"
                           xFract="0.30472011"
                           y3="0.78095"
                           yFract="0.09843344"
                           z3="16.30998"
                           zFract="0.56238787"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.73777"
                           xFract="0.31548811"
                           y3="2.67379"
                           yFract="0.33701306"
                           z3="16.33677"
                           zFract="0.56331162"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.60954"
                           xFract="0.97908393"
                           y3="2.05943"
                           yFract="0.25957716"
                           z3="13.36364"
                           zFract="0.4607945"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.65275"
                           xFract="0.01104815"
                           y3="1.91463"
                           yFract="0.2413261"
                           z3="0.11497"
                           zFract="0.0039643"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.75792"
                           xFract="0.33877116"
                           y3="3.69231"
                           yFract="0.46539058"
                           z3="0.80053"
                           zFract="0.02760324"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15882"
                           xFract="0.34694082"
                           y3="1.6528"
                           yFract="0.20832421"
                           z3="0.67873"
                           zFract="0.02340343"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.07469"
                           xFract="0.66292223"
                           y3="3.31508"
                           yFract="0.4178433"
                           z3="1.4512"
                           zFract="0.05003913"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.45262"
                           xFract="0.65889773"
                           y3="1.36837"
                           yFract="0.17247374"
                           z3="1.3123"
                           zFract="0.04524969"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.48746"
                           xFract="0.01518608"
                           y3="2.8959"
                           yFract="0.36500851"
                           z3="2.20315"
                           zFract="0.07596728"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.84709"
                           xFract="0.98612049"
                           y3="1.05584"
                           yFract="0.13308146"
                           z3="2.35238"
                           zFract="0.08111291"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.88192"
                           xFract="0.33291403"
                           y3="2.67752"
                           yFract="0.3374832"
                           z3="2.92931"
                           zFract="0.10100616"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.31849"
                           xFract="0.34273503"
                           y3="0.66532"
                           yFract="0.08385906"
                           z3="3.00626"
                           zFract="0.10365949"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.21914"
                           xFract="0.64861678"
                           y3="2.40912"
                           yFract="0.3036532"
                           z3="3.66859"
                           zFract="0.12649743"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.59448"
                           xFract="0.65045258"
                           y3="0.40112"
                           yFract="0.05055845"
                           z3="3.6537"
                           zFract="0.125984"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.61564"
                           xFract="0.99064269"
                           y3="1.95227"
                           yFract="0.24607037"
                           z3="4.42311"
                           zFract="0.15251419"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.95403"
                           xFract="0.9790731"
                           y3="0.03196"
                           yFract="0.00402834"
                           z3="4.44555"
                           zFract="0.15328795"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.94641"
                           xFract="0.32022893"
                           y3="1.65756"
                           yFract="0.20892417"
                           z3="5.12915"
                           zFract="0.17685931"/>
                     <atom elementType="Cu"
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                           xFract="0.31484887"
                           y3="3.67134"
                           yFract="0.46274746"
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                     <atom elementType="Cu"
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                           xFract="0.65336257"
                           y3="1.41943"
                           yFract="0.1789095"
                           z3="5.93341"
                           zFract="0.20459116"/>
                     <atom elementType="Cu"
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                           x3="8.09099"
                           xFract="0.65981384"
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                           yFract="0.42424504"
                           z3="5.88773"
                           zFract="0.20301606"/>
                     <atom elementType="Cu"
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                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
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                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64432"
                           xFract="0.67242758"
                           y3="0.24423"
                           yFract="0.03078353"
                           z3="16.90091"
                           zFract="0.58276385"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.4590"
                           xFract="0.68791779"
                           y3="2.31313"
                           yFract="0.29155432"
                           z3="16.95205"
                           zFract="0.58452722"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.38565"
                           xFract="0.01870859"
                           y3="3.96102"
                           yFract="0.49925965"
                           z3="0.23304"
                           zFract="0.0080355"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.69447"
                           xFract="0.99629609"
                           y3="6.89173"
                           yFract="0.86865573"
                           z3="11.20197"
                           zFract="0.3862575"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.1225"
                           xFract="0.99080039"
                           y3="5.02097"
                           yFract="0.63285915"
                           z3="11.19123"
                           zFract="0.38588717"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.1361"
                           xFract="0.34105241"
                           y3="6.58235"
                           yFract="0.82966048"
                           z3="11.78626"
                           zFract="0.40640452"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.41335"
                           xFract="0.32397213"
                           y3="4.64181"
                           yFract="0.5850686"
                           z3="11.86249"
                           zFract="0.40903303"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.57724"
                           xFract="0.6748646"
                           y3="6.26163"
                           yFract="0.78923591"
                           z3="12.68744"
                           zFract="0.4374783"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.96979"
                           xFract="0.6702629"
                           y3="4.33855"
                           yFract="0.54684474"
                           z3="12.59928"
                           zFract="0.43443844"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="3.34915"
                           xFract="0.00639234"
                           y3="4.03846"
                           yFract="0.50902044"
                           z3="13.48343"
                           zFract="0.464925"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.45207"
                           xFract="0.35676322"
                           y3="5.58878"
                           yFract="0.70442774"
                           z3="14.11226"
                           zFract="0.48660782"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.77831"
                           xFract="0.30877561"
                           y3="7.68899"
                           yFract="0.96914493"
                           z3="14.06616"
                           zFract="0.48501824"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.71073"
                           xFract="0.66827368"
                           y3="5.26574"
                           yFract="0.66371074"
                           z3="14.83421"
                           zFract="0.51150153"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.26737"
                           xFract="0.65952294"
                           y3="7.25901"
                           yFract="0.91494888"
                           z3="14.85028"
                           zFract="0.51205564"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="12.0716"
                           xFract="0.98468179"
                           y3="5.01931"
                           yFract="0.63264991"
                           z3="15.92534"
                           zFract="0.54912502"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="5.79388"
                           xFract="0.01002344"
                           y3="6.99662"
                           yFract="0.8818764"
                           z3="15.60908"
                           zFract="0.53821999"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.54653"
                           xFract="0.3425329"
                           y3="4.62085"
                           yFract="0.58242674"
                           z3="16.2969"
                           zFract="0.56193685"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="8.06659"
                           xFract="0.33012376"
                           y3="6.6056"
                           yFract="0.83259099"
                           z3="16.47867"
                           zFract="0.5682045"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="4.89409"
                           xFract="0.00368668"
                           y3="5.95745"
                           yFract="0.75089608"
                           z3="13.52856"
                           zFract="0.46648114"/>
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                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s5s6;s3s6s8;s4s5s7s8;s3s6;s5s8s9s10;s7s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;s13s16s17;s17s18;s14;s14s15s16s20;s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26s28;s29s30;s27s28s30s31;s28s31s33;s29s30s32s33;s30s33s34s35;s32s35;s32s35s36s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18;s26s27s28s31;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s10s17s22s53s56s57s58;s8s14s15;s15s17s56s57s60;s56s58s62;s17s19s58s60s62;s58s63s64;s19s64s65;s62;s15s17s21s48s62s67;s62s64s67s68;s15s57s61s62s67;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s75s76s77;s77;s77s78s79;s78;s27s29s33s35s40s76s81;s77s78s80s81;s29s35s37s42s78s81s82s83;s79s80s83;s37s80s83s84s85;s40s42s81s82s84;s81s83s87;s42s72s73s83s84s86s87s88;s72s83s85s89;s40s44s46s59s71;s59s87s91;s2s24s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.202">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.68961"
                           xFract="0.02762419"
                           y3="7.91911"
                           yFract="0.99815"
                           z3="0.11761"
                           zFract="0.00405534"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.39878"
                           xFract="0.00184966"
                           y3="2.91955"
                           yFract="0.36798944"
                           z3="11.16452"
                           zFract="0.38496617"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.89885"
                           xFract="0.98849442"
                           y3="1.09569"
                           yFract="0.13810428"
                           z3="11.15928"
                           zFract="0.38478549"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.7696"
                           xFract="0.32668716"
                           y3="2.60171"
                           yFract="0.32792786"
                           z3="11.92513"
                           zFract="0.41119293"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14627"
                           xFract="0.31048556"
                           y3="0.77422"
                           yFract="0.09758517"
                           z3="11.86178"
                           zFract="0.40900854"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19771"
                           xFract="0.63416656"
                           y3="2.52618"
                           yFract="0.31840782"
                           z3="12.57248"
                           zFract="0.43351434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.6644"
                           xFract="0.6529668"
                           y3="0.46182"
                           yFract="0.05820927"
                           z3="12.56582"
                           zFract="0.4332847"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.03958"
                           xFract="0.98628851"
                           y3="0.06518"
                           yFract="0.0082155"
                           z3="13.27398"
                           zFract="0.45770291"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.04447"
                           xFract="0.33125"
                           y3="1.66836"
                           yFract="0.21028544"
                           z3="14.06654"
                           zFract="0.48503134"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.6781"
                           xFract="0.32390521"
                           y3="3.74198"
                           yFract="0.47165115"
                           z3="14.1675"
                           zFract="0.48851256"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.49066"
                           xFract="0.66222217"
                           y3="1.38199"
                           yFract="0.17419045"
                           z3="14.79424"
                           zFract="0.51012332"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.11864"
                           xFract="0.66960026"
                           y3="3.30268"
                           yFract="0.41628037"
                           z3="14.86919"
                           zFract="0.51270768"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.95805"
                           xFract="0.9938331"
                           y3="1.11525"
                           yFract="0.14056968"
                           z3="15.48743"
                           zFract="0.53402535"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.4904"
                           xFract="0.99106295"
                           y3="3.01946"
                           yFract="0.38058241"
                           z3="15.63676"
                           zFract="0.53917443"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.11143"
                           xFract="0.30583001"
                           y3="0.77772"
                           yFract="0.09802632"
                           z3="16.29988"
                           zFract="0.56203961"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.74928"
                           xFract="0.31659999"
                           y3="2.67686"
                           yFract="0.33740001"
                           z3="16.33052"
                           zFract="0.56309611"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.61215"
                           xFract="0.97946978"
                           y3="2.0588"
                           yFract="0.25949775"
                           z3="13.35954"
                           zFract="0.46065312"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.65537"
                           xFract="0.01109643"
                           y3="1.91736"
                           yFract="0.2416702"
                           z3="0.10453"
                           zFract="0.00360432"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.76351"
                           xFract="0.34032465"
                           y3="3.68375"
                           yFract="0.46431165"
                           z3="0.80206"
                           zFract="0.027656"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15616"
                           xFract="0.34620293"
                           y3="1.65686"
                           yFract="0.20883594"
                           z3="0.68142"
                           zFract="0.02349619"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.06963"
                           xFract="0.66174275"
                           y3="3.32058"
                           yFract="0.41853654"
                           z3="1.44945"
                           zFract="0.04997879"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.44993"
                           xFract="0.65822975"
                           y3="1.3717"
                           yFract="0.17289346"
                           z3="1.30497"
                           zFract="0.04499695"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.48067"
                           xFract="0.01380101"
                           y3="2.90132"
                           yFract="0.36569167"
                           z3="2.20031"
                           zFract="0.07586935"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.84538"
                           xFract="0.98534061"
                           y3="1.06148"
                           yFract="0.13379234"
                           z3="2.34924"
                           zFract="0.08100464"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.87862"
                           xFract="0.33197711"
                           y3="2.68277"
                           yFract="0.33814493"
                           z3="2.93266"
                           zFract="0.10112167"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.31504"
                           xFract="0.34320841"
                           y3="0.6564"
                           yFract="0.08273476"
                           z3="3.00985"
                           zFract="0.10378327"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.21574"
                           xFract="0.64859217"
                           y3="2.4052"
                           yFract="0.30315911"
                           z3="3.66798"
                           zFract="0.12647639"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.59631"
                           xFract="0.6498719"
                           y3="0.40912"
                           yFract="0.0515668"
                           z3="3.65038"
                           zFract="0.12586952"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.60355"
                           xFract="0.98876241"
                           y3="1.95611"
                           yFract="0.24655437"
                           z3="4.43427"
                           zFract="0.152899"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.94941"
                           xFract="0.97846927"
                           y3="0.03229"
                           yFract="0.00406994"
                           z3="4.43995"
                           zFract="0.15309485"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.9515"
                           xFract="0.31979272"
                           y3="1.66812"
                           yFract="0.21025519"
                           z3="5.12943"
                           zFract="0.17686896"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.55077"
                           xFract="0.31423146"
                           y3="3.68197"
                           yFract="0.4640873"
                           z3="5.04251"
                           zFract="0.17387185"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.44506"
                           xFract="0.6524434"
                           y3="1.42312"
                           yFract="0.1793746"
                           z3="5.93664"
                           zFract="0.20470254"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.09731"
                           xFract="0.66005487"
                           y3="3.37122"
                           yFract="0.42491937"
                           z3="5.89175"
                           zFract="0.20315468"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.66033"
                           xFract="0.6752911"
                           y3="0.23544"
                           yFract="0.02967561"
                           z3="16.89374"
                           zFract="0.58251662"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46534"
                           xFract="0.68966272"
                           y3="2.30359"
                           yFract="0.29035186"
                           z3="16.9427"
                           zFract="0.58420482"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.38805"
                           xFract="0.01894851"
                           y3="3.96158"
                           yFract="0.49933024"
                           z3="0.23074"
                           zFract="0.00795619"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.68797"
                           xFract="0.99590981"
                           y3="6.8876"
                           yFract="0.86813517"
                           z3="11.19364"
                           zFract="0.38597027"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.12074"
                           xFract="0.98996189"
                           y3="5.02713"
                           yFract="0.63363557"
                           z3="11.19375"
                           zFract="0.38597406"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.13881"
                           xFract="0.34132457"
                           y3="6.58297"
                           yFract="0.82973863"
                           z3="11.78178"
                           zFract="0.40625005"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.40658"
                           xFract="0.32305841"
                           y3="4.64258"
                           yFract="0.58516566"
                           z3="11.85991"
                           zFract="0.40894406"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.58751"
                           xFract="0.67615812"
                           y3="6.26138"
                           yFract="0.7892044"
                           z3="12.68918"
                           zFract="0.4375383"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.97174"
                           xFract="0.6706227"
                           y3="4.33737"
                           yFract="0.54669601"
                           z3="12.58991"
                           zFract="0.43411535"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="3.35303"
                           xFract="0.00696931"
                           y3="4.03749"
                           yFract="0.50889818"
                           z3="13.48267"
                           zFract="0.4648988"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.44597"
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                     <bond atomRefs2="a64 a96" order="S"/>
                     <bond atomRefs2="a65 a66" order="S"/>
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                     <bond atomRefs2="a66 a96" order="S"/>
                     <bond atomRefs2="a67 a68" order="S"/>
                     <bond atomRefs2="a67 a70" order="S"/>
                     <bond atomRefs2="a67 a69" order="S"/>
                     <bond atomRefs2="a68 a95" order="S"/>
                     <bond atomRefs2="a68 a69" order="S"/>
                     <bond atomRefs2="a69 a95" order="S"/>
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                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s3s5s6;s3s6s8;s4s5s7s8;s3s6;s5s8s9s10;s7s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;s13s16s17;s17s18;s14;s14s15s16s20;s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26s28;s29s30;s27s28s30s31;s28s31s33;s29s32s33;s30s33s34s35;s32s35;s32s35s36s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18;s26s27s28s31;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s10s17s22s53s56s57s58;s8s14s15;s15s17s56s57s60;s56s58s62;s17s19s58s60s62;s58s63s64;s19s64s65;s62;s15s17s21s48s62s67;s62s64s67s68;s15s57s61s62s67;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s75s76s77;s77;s77s78s79;s78;s27s29s33s35s40s76s81;s77s78s80s81;s29s35s37s42s78s81s82s83;s79s80s83;s37s80s83s84s85;s40s42s81s82s84;s81s83s87;s42s72s73s83s84s86s87s88;s72s83s85s89;s40s44s46s59s71;s59s87s91;s2s24s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.203">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.69719"
                           xFract="0.0287307"
                           y3="7.91742"
                           yFract="0.99793698"
                           z3="0.10325"
                           zFract="0.00356019"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.40253"
                           xFract="0.00300651"
                           y3="2.91267"
                           yFract="0.36712226"
                           z3="11.15773"
                           zFract="0.38473205"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.89934"
                           xFract="0.988079"
                           y3="1.10041"
                           yFract="0.1386992"
                           z3="11.14974"
                           zFract="0.38445654"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.76369"
                           xFract="0.3258615"
                           y3="2.60266"
                           yFract="0.32804761"
                           z3="11.92831"
                           zFract="0.41130258"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1362"
                           xFract="0.30816201"
                           y3="0.78493"
                           yFract="0.09893509"
                           z3="11.85313"
                           zFract="0.40871028"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18899"
                           xFract="0.63291018"
                           y3="2.52796"
                           yFract="0.31863218"
                           z3="12.57401"
                           zFract="0.4335671"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.65527"
                           xFract="0.65132906"
                           y3="0.46688"
                           yFract="0.05884705"
                           z3="12.55878"
                           zFract="0.43304195"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.03282"
                           xFract="0.98544157"
                           y3="0.0653"
                           yFract="0.00823062"
                           z3="13.27748"
                           zFract="0.4578236"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.04079"
                           xFract="0.33035892"
                           y3="1.67269"
                           yFract="0.21083121"
                           z3="14.04935"
                           zFract="0.48443861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.67203"
                           xFract="0.32415485"
                           y3="3.73207"
                           yFract="0.47040206"
                           z3="14.16688"
                           zFract="0.48849118"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.49014"
                           xFract="0.66188671"
                           y3="1.38468"
                           yFract="0.1745295"
                           z3="14.79321"
                           zFract="0.5100878"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.13022"
                           xFract="0.67164947"
                           y3="3.29654"
                           yFract="0.41550646"
                           z3="14.85755"
                           zFract="0.51230632"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.96735"
                           xFract="0.99430602"
                           y3="1.12195"
                           yFract="0.14141417"
                           z3="15.47801"
                           zFract="0.53370054"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.50169"
                           xFract="0.99222934"
                           y3="3.02172"
                           yFract="0.38086727"
                           z3="15.63135"
                           zFract="0.53898788"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.11852"
                           xFract="0.30710491"
                           y3="0.77376"
                           yFract="0.09752719"
                           z3="16.28985"
                           zFract="0.56169376"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.76169"
                           xFract="0.31784621"
                           y3="2.6797"
                           yFract="0.33775797"
                           z3="16.32411"
                           zFract="0.56287509"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.61542"
                           xFract="0.97991899"
                           y3="2.05835"
                           yFract="0.25944103"
                           z3="13.35514"
                           zFract="0.46050141"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.65838"
                           xFract="0.01117069"
                           y3="1.92031"
                           yFract="0.24204202"
                           z3="0.0944"
                           zFract="0.00325503"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.76885"
                           xFract="0.34191684"
                           y3="3.6745"
                           yFract="0.46314575"
                           z3="0.80339"
                           zFract="0.02770186"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15285"
                           xFract="0.34541502"
                           y3="1.66062"
                           yFract="0.20930987"
                           z3="0.68431"
                           zFract="0.02359584"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.06538"
                           xFract="0.66068447"
                           y3="3.32587"
                           yFract="0.41920331"
                           z3="1.44785"
                           zFract="0.04992362"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.44795"
                           xFract="0.65771599"
                           y3="1.37437"
                           yFract="0.17323"
                           z3="1.29807"
                           zFract="0.04475903"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.47298"
                           xFract="0.01228766"
                           y3="2.90691"
                           yFract="0.36639625"
                           z3="2.19795"
                           zFract="0.07578798"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.84367"
                           xFract="0.98460106"
                           y3="1.06672"
                           yFract="0.13445281"
                           z3="2.34494"
                           zFract="0.08085637"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.87511"
                           xFract="0.33105761"
                           y3="2.68759"
                           yFract="0.33875245"
                           z3="2.93577"
                           zFract="0.10122891"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.31065"
                           xFract="0.34351428"
                           y3="0.64799"
                           yFract="0.08167474"
                           z3="3.01249"
                           zFract="0.1038743"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.21266"
                           xFract="0.64862219"
                           y3="2.40113"
                           yFract="0.30264612"
                           z3="3.66755"
                           zFract="0.12646157"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.59889"
                           xFract="0.64939998"
                           y3="0.41696"
                           yFract="0.05255497"
                           z3="3.64726"
                           zFract="0.12576194"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.59179"
                           xFract="0.98684524"
                           y3="1.96072"
                           yFract="0.24713543"
                           z3="4.44558"
                           zFract="0.15328898"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.94501"
                           xFract="0.97789866"
                           y3="0.03256"
                           yFract="0.00410397"
                           z3="4.43461"
                           zFract="0.15291073"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.9571"
                           xFract="0.31938924"
                           y3="1.67898"
                           yFract="0.21162402"
                           z3="5.13017"
                           zFract="0.17689448"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.55502"
                           xFract="0.31368647"
                           y3="3.69258"
                           yFract="0.46542461"
                           z3="5.04702"
                           zFract="0.17402736"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.44076"
                           xFract="0.65154836"
                           y3="1.42673"
                           yFract="0.17982962"
                           z3="5.93953"
                           zFract="0.20480219"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.10355"
                           xFract="0.66031325"
                           y3="3.3763"
                           yFract="0.42555967"
                           z3="5.8958"
                           zFract="0.20329433"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.6764"
                           xFract="0.67809346"
                           y3="0.22733"
                           yFract="0.0286534"
                           z3="16.88655"
                           zFract="0.5822687"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.47074"
                           xFract="0.6913077"
                           y3="2.29389"
                           yFract="0.28912924"
                           z3="16.93359"
                           zFract="0.5838907"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.38989"
                           xFract="0.01913239"
                           y3="3.96201"
                           yFract="0.49938443"
                           z3="0.22751"
                           zFract="0.00784482"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s3s5s6;s3s6s8;s4s5s7s8;s3s6;s5s8s9s10;s7s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;s13s16s17;s17s18;s14;s14s15s16s20;s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26s28;s29s30;s27s28s30s31;s28s31s33;s29s32s33;s30s33s34s35;s32s35;s32s35s36s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s18;s26s27s28s31;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s10s17s22s53s56s58;s8s14s15;s15s17s56s57s60;s56s58s62;s17s19s58s60s62;s58s63s64;s19s64s65;s62;s15s17s21s48s62s67;s62s64s67s68;s15s57s61s62s67;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s75s76s77;s77;s77s78s79;s78;s27s29s33s35s40s76s81;s77s78s80s81;s29s35s37s42s78s81s82s83;s79s80s83;s37s80s83s84s85;s40s42s81s82s84;s81s83s87;s42s72s73s83s84s86s87s88;s72s83s85s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.204">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.70415"
                           xFract="0.02981308"
                           y3="7.91521"
                           yFract="0.99765843"
                           z3="0.0894"
                           zFract="0.00308262"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.40653"
                           xFract="0.00404198"
                           y3="2.9073"
                           yFract="0.36644541"
                           z3="11.15037"
                           zFract="0.38447827"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.89912"
                           xFract="0.98767672"
                           y3="1.10413"
                           yFract="0.13916808"
                           z3="11.1398"
                           zFract="0.3841138"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.75823"
                           xFract="0.3249684"
                           y3="2.60483"
                           yFract="0.32832112"
                           z3="11.93069"
                           zFract="0.41138464"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12668"
                           xFract="0.30606368"
                           y3="0.79408"
                           yFract="0.10008839"
                           z3="11.84457"
                           zFract="0.40841512"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18075"
                           xFract="0.63182501"
                           y3="2.52863"
                           yFract="0.31871663"
                           z3="12.57579"
                           zFract="0.43362847"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.64604"
                           xFract="0.64978584"
                           y3="0.47088"
                           yFract="0.05935122"
                           z3="12.55203"
                           zFract="0.4328092"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.02627"
                           xFract="0.98463973"
                           y3="0.06523"
                           yFract="0.0082218"
                           z3="13.28116"
                           zFract="0.45795049"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.0368"
                           xFract="0.32943157"
                           y3="1.6770"
                           yFract="0.21137445"
                           z3="14.0328"
                           zFract="0.48386794"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.66598"
                           xFract="0.32445234"
                           y3="3.72171"
                           yFract="0.46909625"
                           z3="14.16636"
                           zFract="0.48847325"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.48944"
                           xFract="0.66156129"
                           y3="1.38705"
                           yFract="0.17482823"
                           z3="14.79237"
                           zFract="0.51005884"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.14167"
                           xFract="0.67361911"
                           y3="3.29103"
                           yFract="0.41481197"
                           z3="14.84543"
                           zFract="0.51188841"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.9762"
                           xFract="0.9948595"
                           y3="1.1273"
                           yFract="0.1420885"
                           z3="15.4692"
                           zFract="0.53339676"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.51338"
                           xFract="0.99342799"
                           y3="3.02415"
                           yFract="0.38117356"
                           z3="15.62594"
                           zFract="0.53880134"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.12637"
                           xFract="0.30854425"
                           y3="0.7691"
                           yFract="0.09693983"
                           z3="16.27991"
                           zFract="0.56135102"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.77496"
                           xFract="0.31923091"
                           y3="2.68222"
                           yFract="0.3380756"
                           z3="16.31757"
                           zFract="0.56264958"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.61932"
                           xFract="0.98042483"
                           y3="2.05811"
                           yFract="0.25941078"
                           z3="13.35036"
                           zFract="0.46033659"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.66175"
                           xFract="0.01126723"
                           y3="1.92348"
                           yFract="0.24244158"
                           z3="0.08463"
                           zFract="0.00291814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.77387"
                           xFract="0.34352195"
                           y3="3.66473"
                           yFract="0.46191431"
                           z3="0.80448"
                           zFract="0.02773944"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14888"
                           xFract="0.34457989"
                           y3="1.66404"
                           yFract="0.20974093"
                           z3="0.68739"
                           zFract="0.02370204"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.06203"
                           xFract="0.65976154"
                           y3="3.33092"
                           yFract="0.41983983"
                           z3="1.44641"
                           zFract="0.04987397"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.44671"
                           xFract="0.65736724"
                           y3="1.37631"
                           yFract="0.17347452"
                           z3="1.2916"
                           zFract="0.04453593"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.46445"
                           xFract="0.01065746"
                           y3="2.91263"
                           yFract="0.36711722"
                           z3="2.1961"
                           zFract="0.07572419"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.84199"
                           xFract="0.98390756"
                           y3="1.07154"
                           yFract="0.13506033"
                           z3="2.33951"
                           zFract="0.08066914"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.87138"
                           xFract="0.33015532"
                           y3="2.69197"
                           yFract="0.33930452"
                           z3="2.93864"
                           zFract="0.10132787"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.30537"
                           xFract="0.34364267"
                           y3="0.64025"
                           yFract="0.08069916"
                           z3="3.01421"
                           zFract="0.10393361"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.2099"
                           xFract="0.64869678"
                           y3="2.39701"
                           yFract="0.30212682"
                           z3="3.66729"
                           zFract="0.1264526"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.60214"
                           xFract="0.64903097"
                           y3="0.4246"
                           yFract="0.05351794"
                           z3="3.64436"
                           zFract="0.12566195"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.58046"
                           xFract="0.98490454"
                           y3="1.96609"
                           yFract="0.24781228"
                           z3="4.45691"
                           zFract="0.15367966"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.94085"
                           xFract="0.97736172"
                           y3="0.03279"
                           yFract="0.00413296"
                           z3="4.42961"
                           zFract="0.15273832"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.96315"
                           xFract="0.31901612"
                           y3="1.69009"
                           yFract="0.21302436"
                           z3="5.13134"
                           zFract="0.17693482"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.5598"
                           xFract="0.31321399"
                           y3="3.70312"
                           yFract="0.46675311"
                           z3="5.0526"
                           zFract="0.17421977"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.43663"
                           xFract="0.65068338"
                           y3="1.43025"
                           yFract="0.18027329"
                           z3="5.94203"
                           zFract="0.20488839"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.10962"
                           xFract="0.66058189"
                           y3="3.38107"
                           yFract="0.4261609"
                           z3="5.89986"
                           zFract="0.20343432"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
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                     <bond atomRefs2="a76 a78" order="S"/>
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                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
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                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
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                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
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                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s3s5s6;s3s6s8;s4s5s7s8;s3s6;s5s8s9s10;s7s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;s13s16s17;s17s18;s14;s14s15s16s20;s7s10s13s17s18s19;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s26s28;s29s30;s27s28s30s31;s28s31s33;s29s32s33;s30s33s34s35;s32s35;s32s35s36s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s21;s16s17s18;s26s27s28s31;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s10s17s22s53s56s58;s8s14s15;s15s17s56s57s60;s56s58s62;s17s19s58s60s62;s58s63s64;s19s64s65;s62;s15s17s21s48s62s67;s62s64s67s68;s15s57s61s62s67;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s75s76s77;s77;s77s78s79;s78;s27s29s33s35s40s76s81;s77s78s80s81;s29s37s42s78s81s82s83;s79s80s83;s37s80s83s84s85;s40s42s81s82s84;s81s83s87;s42s72s73s83s84s86s87s88;s72s83s85s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s19s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.205">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.71047"
                           xFract="0.03086785"
                           y3="7.91249"
                           yFract="0.99731559"
                           z3="0.07613"
                           zFract="0.00262505"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.41073"
                           xFract="0.00493275"
                           y3="2.90361"
                           yFract="0.36598031"
                           z3="11.14242"
                           zFract="0.38420414"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.89811"
                           xFract="0.98728175"
                           y3="1.10681"
                           yFract="0.13950588"
                           z3="11.12955"
                           zFract="0.38376037"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.75325"
                           xFract="0.32400651"
                           y3="2.60827"
                           yFract="0.32875471"
                           z3="11.93217"
                           zFract="0.41143568"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1178"
                           xFract="0.30421783"
                           y3="0.80151"
                           yFract="0.10102489"
                           z3="11.8361"
                           zFract="0.40812307"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17308"
                           xFract="0.63092216"
                           y3="2.52819"
                           yFract="0.31866117"
                           z3="12.57777"
                           zFract="0.43369675"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.63679"
                           xFract="0.64835209"
                           y3="0.47377"
                           yFract="0.05971549"
                           z3="12.54559"
                           zFract="0.43258714"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.01999"
                           xFract="0.98388837"
                           y3="0.06499"
                           yFract="0.00819155"
                           z3="13.28494"
                           zFract="0.45808083"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.03253"
                           xFract="0.32847771"
                           y3="1.68123"
                           yFract="0.21190762"
                           z3="14.01706"
                           zFract="0.48332521"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.66002"
                           xFract="0.32479422"
                           y3="3.71102"
                           yFract="0.46774885"
                           z3="14.16596"
                           zFract="0.48845946"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.48855"
                           xFract="0.66124971"
                           y3="1.38905"
                           yFract="0.17508031"
                           z3="14.79171"
                           zFract="0.51003608"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.15287"
                           xFract="0.67548123"
                           y3="3.28628"
                           yFract="0.41421326"
                           z3="14.83293"
                           zFract="0.5114574"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.98457"
                           xFract="0.99550092"
                           y3="1.13119"
                           yFract="0.14257881"
                           z3="15.46104"
                           zFract="0.53311539"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.52541"
                           xFract="0.99465148"
                           y3="3.02675"
                           yFract="0.38150127"
                           z3="15.62058"
                           zFract="0.53861652"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.13499"
                           xFract="0.31014321"
                           y3="0.7638"
                           yFract="0.0962718"
                           z3="16.27008"
                           zFract="0.56101207"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.78902"
                           xFract="0.32075048"
                           y3="2.68437"
                           yFract="0.3383466"
                           z3="16.31093"
                           zFract="0.56242063"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.62381"
                           xFract="0.98098235"
                           y3="2.05808"
                           yFract="0.259407"
                           z3="13.34514"
                           zFract="0.46015659"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.66546"
                           xFract="0.01138559"
                           y3="1.92685"
                           yFract="0.24286635"
                           z3="0.07526"
                           zFract="0.00259506"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.77848"
                           xFract="0.34510969"
                           y3="3.65463"
                           yFract="0.46064127"
                           z3="0.80529"
                           zFract="0.02776737"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14428"
                           xFract="0.34370123"
                           y3="1.66712"
                           yFract="0.21012915"
                           z3="0.69068"
                           zFract="0.02381548"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.05964"
                           xFract="0.65898541"
                           y3="3.33569"
                           yFract="0.42044105"
                           z3="1.44517"
                           zFract="0.04983121"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.44626"
                           xFract="0.6571947"
                           y3="1.37747"
                           yFract="0.17362073"
                           z3="1.28559"
                           zFract="0.0443287"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.45514"
                           xFract="0.00891782"
                           y3="2.91848"
                           yFract="0.36785457"
                           z3="2.19476"
                           zFract="0.07567798"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.84036"
                           xFract="0.9832636"
                           y3="1.07593"
                           yFract="0.13561366"
                           z3="2.33298"
                           zFract="0.08044398"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.8674"
                           xFract="0.32926349"
                           y3="2.69594"
                           yFract="0.33980492"
                           z3="2.94129"
                           zFract="0.10141924"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.29926"
                           xFract="0.34358286"
                           y3="0.63336"
                           yFract="0.07983072"
                           z3="3.01503"
                           zFract="0.10396189"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.20747"
                           xFract="0.64881011"
                           y3="2.39291"
                           yFract="0.30161004"
                           z3="3.6672"
                           zFract="0.1264495"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.60599"
                           xFract="0.64875622"
                           y3="0.43204"
                           yFract="0.05445571"
                           z3="3.64168"
                           zFract="0.12556954"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.56962"
                           xFract="0.98295176"
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                     <bond atomRefs2="a85 a86" order="S"/>
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                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
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                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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               </molecule>
               <molecule id="calculation.position.206">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.71614"
                           xFract="0.03189176"
                           y3="7.90928"
                           yFract="0.99691099"
                           z3="0.06347"
                           zFract="0.00218852"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.41505"
                           xFract="0.00565582"
                           y3="2.90173"
                           yFract="0.36574335"
                           z3="11.13388"
                           zFract="0.38390967"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.89627"
                           xFract="0.98689318"
                           y3="1.10841"
                           yFract="0.13970755"
                           z3="11.11908"
                           zFract="0.38339935"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.74883"
                           xFract="0.32298371"
                           y3="2.6130"
                           yFract="0.32935089"
                           z3="11.93262"
                           zFract="0.41145119"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10964"
                           xFract="0.30264744"
                           y3="0.80709"
                           yFract="0.10172821"
                           z3="11.82774"
                           zFract="0.4078348"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16601"
                           xFract="0.63020432"
                           y3="2.52665"
                           yFract="0.31846706"
                           z3="12.5799"
                           zFract="0.43377019"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.62758"
                           xFract="0.64703822"
                           y3="0.47552"
                           yFract="0.05993606"
                           z3="12.53949"
                           zFract="0.43237681"/>
                     <atom elementType="Cu"
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                           x3="8.01407"
                           xFract="0.98319357"
                           y3="0.06463"
                           yFract="0.00814617"
                           z3="13.28875"
                           zFract="0.4582122"/>
                     <atom elementType="Cu"
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                           x3="4.02803"
                           xFract="0.32750754"
                           y3="1.68534"
                           yFract="0.21242565"
                           z3="14.00226"
                           zFract="0.48281489"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.65423"
                           xFract="0.32517727"
                           y3="3.70013"
                           yFract="0.46637624"
                           z3="14.1657"
                           zFract="0.4884505"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.4875"
                           xFract="0.6609587"
                           y3="1.39065"
                           yFract="0.17528198"
                           z3="14.79118"
                           zFract="0.5100178"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.16376"
                           xFract="0.67721836"
                           y3="3.28239"
                           yFract="0.41372295"
                           z3="14.82015"
                           zFract="0.51101673"/>
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                           id="a18"
                           x3="8.99249"
                           xFract="0.99624004"
                           y3="1.13356"
                           yFract="0.14287753"
                           z3="15.45357"
                           zFract="0.53285781"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="10.53773"
                           xFract="0.99589768"
                           y3="3.02948"
                           yFract="0.38184537"
                           z3="15.61531"
                           zFract="0.53843481"/>
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                           x3="3.14439"
                           xFract="0.31189799"
                           y3="0.75791"
                           yFract="0.0955294"
                           z3="16.26038"
                           zFract="0.5606776"/>
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                           id="a21"
                           x3="4.80382"
                           xFract="0.32240681"
                           y3="2.68607"
                           yFract="0.33856087"
                           z3="16.30425"
                           zFract="0.56219029"/>
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                           x3="9.62884"
                           xFract="0.98158337"
                           y3="2.05828"
                           yFract="0.25943221"
                           z3="13.33942"
                           zFract="0.45995936"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           x3="1.66948"
                           xFract="0.01152005"
                           y3="1.93044"
                           yFract="0.24331884"
                           z3="0.06634"
                           zFract="0.00228748"/>
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                           id="a27"
                           x3="5.78261"
                           xFract="0.34665329"
                           y3="3.64438"
                           yFract="0.45934933"
                           z3="0.80578"
                           zFract="0.02778427"/>
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                           id="a28"
                           x3="4.13907"
                           xFract="0.34278254"
                           y3="1.66985"
                           yFract="0.21047324"
                           z3="0.6942"
                           zFract="0.02393686"/>
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                           id="a29"
                           x3="8.05827"
                           xFract="0.65836649"
                           y3="3.34015"
                           yFract="0.42100321"
                           z3="1.44413"
                           zFract="0.04979535"/>
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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               <molecule id="calculation.position.207">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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="7.9056"
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                           z3="0.05147"
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                           z3="9.60943"
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                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
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                           yFract="0.41666606"
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                           xFract="0.00619618"
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                           yFract="0.36574713"
                           z3="11.12475"
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                           xFract="0.98650832"
                           y3="1.10892"
                           yFract="0.13977183"
                           z3="11.10847"
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                           xFract="0.32190168"
                           y3="2.61904"
                           yFract="0.33011219"
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                           y3="0.81073"
                           yFract="0.10218701"
                           z3="11.8195"
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                           yFract="0.31813935"
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                           yFract="0.25000039"
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                           y3="0.06417"
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                           xFract="0.32559454"
                           y3="3.68917"
                           yFract="0.46499481"
                           z3="14.16555"
                           zFract="0.48844532"/>
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                           y3="1.39183"
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                           yFract="0.41334986"
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                     <atomArray count="96" elementType="Cu"/>
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                           yFract="0.46362094"
                           z3="14.16551"
                           zFract="0.48844395"/>
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                           x3="6.48498"
                           xFract="0.66045691"
                           y3="1.39254"
                           yFract="0.1755202"
                           z3="14.79042"
                           zFract="0.5099916"/>
                     <atom elementType="Cu"
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                           xFract="0.68024985"
                           y3="3.27747"
                           yFract="0.41310282"
                           z3="14.79409"
                           zFract="0.51011815"/>
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                           xFract="0.9980313"
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                           yFract="0.14287375"
                           z3="15.44081"
                           zFract="0.53241783"/>
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                           xFract="0.99843627"
                           y3="3.03518"
                           yFract="0.38256381"
                           z3="15.60511"
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                           xFract="0.31584487"
                           y3="0.74461"
                           yFract="0.09385303"
                           z3="16.24142"
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                           xFract="0.32612354"
                           y3="2.6879"
                           yFract="0.33879153"
                           z3="16.2909"
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                           xFract="0.98290018"
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                           yFract="0.25956455"
                           z3="13.32624"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
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                           xFract="0.6666669"
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                           yFract="0.29166649"
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                           zFract="0.2803688"/>
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                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
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                           zFract="0.2803688"/>
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                           xFract="0.01183254"
                           y3="1.93818"
                           yFract="0.24429442"
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                           zFract="0.00172234"/>
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                           xFract="0.34951183"
                           y3="3.62409"
                           yFract="0.45679191"
                           z3="0.80572"
                           zFract="0.0277822"/>
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                           xFract="0.3408404"
                           y3="1.67423"
                           yFract="0.21102531"
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                           xFract="0.65762414"
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                           yFract="0.42200525"
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                           zFract="0.04974742"/>
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                           y3="1.37582"
                           yFract="0.17341276"
                           z3="1.27037"
                           zFract="0.0438039"/>
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                           xFract="0.0031228"
                           y3="2.93682"
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                           z3="2.1938"
                           zFract="0.07564488"/>
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                           yFract="0.13692199"
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                           z3="3.01255"
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                           zFract="0.20508425"/>
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                           xFract="0.33333257"
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                           z3="7.39187"
                           zFract="0.25488063"/>
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                           xFract="0.69085265"
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                           yFract="0.02489353"
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                           zFract="0.58108151"/>
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                           y3="2.2451"
                           yFract="0.2829796"
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                           zFract="0.58246559"/>
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                           xFract="0.0192185"
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                           yFract="0.49945124"
                           z3="0.19816"
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
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                           xFract="0.33333305"
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                           yFract="0.70833382"
                           z3="9.60943"
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                           xFract="0.66666613"
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                           xFract="0.99362271"
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                           xFract="-0.00000028"
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                           xFract="0.00000097"
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                           zFract="0.10227713"/>
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                           xFract="0.6463716"
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                           yFract="0.80611309"
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                           xFract="0.6540553"
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                           xFract="0.97769629"
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                           xFract="-0.00000078"
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                           xFract="0.31959975"
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                           yFract="0.33211124"
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                           yFract="0.31709697"
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                           xFract="-0.00000002"
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                           yFract="0.25000039"
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                           xFract="0.64389905"
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                           yFract="0.05973061"
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                           zFract="0.43181545"/>
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                           xFract="0.98149026"
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                           yFract="0.00796593"
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                           zFract="0.45859253"/>
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                           xFract="0.32458324"
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                           yFract="0.21384112"
                           z3="13.96484"
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                           xFract="0.32650998"
                           y3="3.66755"
                           yFract="0.46226975"
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                           zFract="0.48844567"/>
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                           xFract="0.66025813"
                           y3="1.39276"
                           yFract="0.17554793"
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                           xFract="0.68152155"
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                           yFract="0.41298434"
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                           zFract="0.50966748"/>
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                           xFract="0.99909085"
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                           z3="15.43552"
                           zFract="0.53223543"/>
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                           xFract="0.99972292"
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                           yFract="0.38292682"
                           z3="15.60025"
                           zFract="0.53791552"/>
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                           xFract="0.31802139"
                           y3="0.73733"
                           yFract="0.09293544"
                           z3="16.23217"
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                           xFract="0.32817999"
                           y3="2.68791"
                           yFract="0.33879279"
                           z3="16.28435"
                           zFract="0.56150412"/>
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                           xFract="0.98360485"
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                           z3="13.31871"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.0416661"
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                           yFract="0.2448175"
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                           xFract="0.35077891"
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                           xFract="0.33982706"
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                           yFract="0.42244388"
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                           xFract="0.00102952"
                           y3="2.94325"
                           yFract="0.37097666"
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                           xFract="0.98125845"
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                           y3="7.89211"
                           yFract="0.99474683"
                           z3="0.01956"
                           zFract="0.00067445"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="2.43242"
                           xFract="0.00661111"
                           y3="2.91353"
                           yFract="0.36723066"
                           z3="11.09407"
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                     <atom elementType="Cu"
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                           xFract="0.98538042"
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                           yFract="0.13913783"
                           z3="11.07672"
                           zFract="0.38193872"/>
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                           xFract="0.31840059"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="11.92271"
                           zFract="0.41110948"/>
                     <atom elementType="Cu"
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                           x3="3.08547"
                           xFract="0.29939229"
                           y3="0.80977"
                           yFract="0.10206601"
                           z3="11.79541"
                           zFract="0.40672003"/>
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                           xFract="0.62924369"
                           y3="2.5102"
                           yFract="0.31639365"
                           z3="12.58875"
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                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
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                           yFract="0.25000039"
                           z3="8.87024"
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                     <atom elementType="Cu"
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                           xFract="0.64313078"
                           y3="0.47116"
                           yFract="0.05938652"
                           z3="12.51848"
                           zFract="0.43165236"/>
                     <atom elementType="Cu"
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                           x3="7.99529"
                           xFract="0.98105984"
                           y3="0.06279"
                           yFract="0.00791425"
                           z3="13.30313"
                           zFract="0.45870804"/>
                     <atom elementType="Cu"
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                           x3="4.00852"
                           xFract="0.32363401"
                           y3="1.69986"
                           yFract="0.2142558"
                           z3="13.95495"
                           zFract="0.48118358"/>
                     <atom elementType="Cu"
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                           xFract="0.32699652"
                           y3="3.65714"
                           yFract="0.46095764"
                           z3="14.16565"
                           zFract="0.48844877"/>
                     <atom elementType="Cu"
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                           xFract="0.66010437"
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                           yFract="0.17551012"
                           z3="14.78976"
                           zFract="0.50996884"/>
                     <atom elementType="Cu"
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                           xFract="0.68262148"
                           y3="3.27662"
                           yFract="0.41299568"
                           z3="14.76806"
                           zFract="0.5092206"/>
                     <atom elementType="Cu"
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                           xFract="0.00026176"
                           y3="1.12717"
                           yFract="0.14207212"
                           z3="15.43095"
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                           xFract="0.00101437"
                           y3="3.04089"
                           yFract="0.38328352"
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                           zFract="0.53775415"/>
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                           xFract="0.32032335"
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                           yFract="0.09197373"
                           z3="16.2231"
                           zFract="0.55939214"/>
                     <atom elementType="Cu"
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                           xFract="0.33036574"
                           y3="2.68725"
                           yFract="0.3387096"
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                           zFract="0.56128413"/>
                     <atom elementType="Cu"
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                           xFract="0.98433459"
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                           yFract="0.25980151"
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                           zFract="0.45896285"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="8.87024"
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                           xFract="0.6666669"
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                           yFract="0.0416661"
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                           zFract="0.2803688"/>
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                           xFract="0.01217369"
                           y3="1.94664"
                           yFract="0.24536074"
                           z3="0.03557"
                           zFract="0.0012265"/>
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                           xFract="0.35191585"
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                           yFract="0.45440592"
                           z3="0.80416"
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                           xFract="0.3387949"
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                           zFract="0.02450442"/>
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                           xFract="0.65754715"
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                           yFract="0.42284092"
                           z3="1.44229"
                           zFract="0.04973191"/>
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                           xFract="0.65911658"
                           y3="1.37018"
                           yFract="0.17270188"
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                     <atom elementType="Cu"
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                           xFract="0.99886962"
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                           yFract="0.37181359"
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                           zFract="0.0757066"/>
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                           xFract="0.32480152"
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                           yFract="0.34168674"
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                           zFract="0.10178026"/>
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                           xFract="0.34035107"
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                           xFract="0.64960786"
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                           xFract="0.6483324"
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                           yFract="0.05867185"
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                           xFract="0.97346888"
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                           xFract="0.31168031"
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                           xFract="0.00000048"
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                           xFract="-0.00000028"
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               </molecule>
               <molecule id="calculation.position.211">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.73458"
                           xFract="0.03642269"
                           y3="7.88693"
                           yFract="0.99409393"
                           z3="0.01031"
                           zFract="0.0003555"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.43649"
                           xFract="0.00633933"
                           y3="2.92121"
                           yFract="0.36819867"
                           z3="11.08292"
                           zFract="0.38215251"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.87431"
                           xFract="0.98501712"
                           y3="1.10012"
                           yFract="0.13866265"
                           z3="11.06643"
                           zFract="0.38158391"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.73645"
                           xFract="0.31718448"
                           y3="2.65535"
                           yFract="0.33468882"
                           z3="11.91708"
                           zFract="0.41091536"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08177"
                           xFract="0.29935281"
                           y3="0.80563"
                           yFract="0.10154419"
                           z3="11.78755"
                           zFract="0.406449"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.14139"
                           xFract="0.62947698"
                           y3="2.50371"
                           yFract="0.31557563"
                           z3="12.59077"
                           zFract="0.434145"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.58424"
                           xFract="0.64250163"
                           y3="0.46743"
                           yFract="0.05891637"
                           z3="12.51408"
                           zFract="0.43150064"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.99214"
                           xFract="0.98070007"
                           y3="0.0625"
                           yFract="0.0078777"
                           z3="13.30625"
                           zFract="0.45881562"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.00354"
                           xFract="0.32271246"
                           y3="1.7029"
                           yFract="0.21463897"
                           z3="13.94641"
                           zFract="0.48088911"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.62974"
                           xFract="0.32749404"
                           y3="3.64716"
                           yFract="0.45969973"
                           z3="14.16573"
                           zFract="0.48845153"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.48055"
                           xFract="0.66000259"
                           y3="1.39162"
                           yFract="0.17540424"
                           z3="14.78933"
                           zFract="0.50995401"/>
                     <atom elementType="Cu"
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                           x3="8.21122"
                           xFract="0.68354738"
                           y3="3.27775"
                           yFract="0.41313811"
                           z3="14.75531"
                           zFract="0.50878096"/>
                     <atom elementType="Cu"
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                           x3="0.92836"
                           xFract="0.00154218"
                           y3="1.12171"
                           yFract="0.14138392"
                           z3="15.42708"
                           zFract="0.53194441"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.50379"
                           xFract="0.00231153"
                           y3="3.04358"
                           yFract="0.38362257"
                           z3="15.59109"
                           zFract="0.53759967"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.20269"
                           xFract="0.32273898"
                           y3="0.7218"
                           yFract="0.09097798"
                           z3="16.21421"
                           zFract="0.5590856"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.8868"
                           xFract="0.3326717"
                           y3="2.6859"
                           yFract="0.33853944"
                           z3="16.27184"
                           zFract="0.56107276"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.66056"
                           xFract="0.98508424"
                           y3="2.06241"
                           yFract="0.25995276"
                           z3="13.30167"
                           zFract="0.4586577"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.69303"
                           xFract="0.01234415"
                           y3="1.95111"
                           yFract="0.24592416"
                           z3="0.02917"
                           zFract="0.00100582"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.79417"
                           xFract="0.35290584"
                           y3="3.59653"
                           yFract="0.45331816"
                           z3="0.80281"
                           zFract="0.02768186"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10514"
                           xFract="0.33774932"
                           y3="1.67821"
                           yFract="0.21152697"
                           z3="0.71544"
                           zFract="0.02466924"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.06749"
                           xFract="0.65774658"
                           y3="3.35759"
                           yFract="0.4232014"
                           z3="1.4424"
                           zFract="0.0497357"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.46007"
                           xFract="0.66005978"
                           y3="1.36597"
                           yFract="0.17217124"
                           z3="1.25942"
                           zFract="0.04342633"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.48447"
                           xFract="0.99665597"
                           y3="2.95673"
                           yFract="0.37267572"
                           z3="2.19713"
                           zFract="0.0757597"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.8324"
                           xFract="0.98062385"
                           y3="1.09236"
                           yFract="0.13768455"
                           z3="2.27426"
                           zFract="0.07841924"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.83784"
                           xFract="0.32386849"
                           y3="2.71324"
                           yFract="0.34198546"
                           z3="2.9534"
                           zFract="0.10183681"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.24902"
                           xFract="0.33914602"
                           y3="0.61583"
                           yFract="0.07762119"
                           z3="3.00417"
                           zFract="0.10358742"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.19893"
                           xFract="0.64975298"
                           y3="2.3731"
                           yFract="0.29911313"
                           z3="3.66972"
                           zFract="0.12653639"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.63471"
                           xFract="0.64834125"
                           y3="0.47133"
                           yFract="0.05940794"
                           z3="3.62991"
                           zFract="0.12516369"/>
                     <atom elementType="Cu"
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                           xFract="0.9717265"
                           y3="2.02136"
                           yFract="0.25477869"
                           z3="4.52438"
                           zFract="0.1560061"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.92208"
                           xFract="0.97476035"
                           y3="0.0356"
                           yFract="0.00448714"
                           z3="4.40835"
                           zFract="0.15200525"/>
                     <atom elementType="Cu"
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                           xFract="0.31676595"
                           y3="1.77123"
                           yFract="0.2232515"
                           z3="5.14621"
                           zFract="0.17744756"/>
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                           xFract="0.31161341"
                           y3="3.7708"
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                     <atom elementType="Cu"
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                           xFract="0.64616562"
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                     <atom elementType="Cu"
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                           xFract="0.66213851"
                           y3="3.40262"
                           yFract="0.42887713"
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                           zFract="0.20438186"/>
                     <atom elementType="Cu"
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                           xFract="0.0000005"
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                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
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                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
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                     <atom elementType="Cu"
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                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
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                     <atom elementType="Cu"
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                           xFract="0.69719656"
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                           yFract="0.02373898"
                           z3="16.83478"
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                     <atom elementType="Cu"
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                           xFract="0.70034295"
                           y3="2.21788"
                           yFract="0.2795487"
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                     <atom elementType="Cu"
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                           x3="3.3860"
                           xFract="0.01866308"
                           y3="3.9619"
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                     <atom elementType="Cu"
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                           yFract="0.95833295"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           xFract="0.66666613"
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                           yFract="0.91666685"
                           z3="10.34862"
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                     <atom elementType="Cu"
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
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                     <atom elementType="Cu"
                           id="a54"
                           x3="13.65979"
                           xFract="0.99253757"
                           y3="6.88653"
                           yFract="0.8680003"
                           z3="11.10516"
                           zFract="0.38291937"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.09604"
                           xFract="0.98567933"
                           y3="5.03935"
                           yFract="0.63517582"
                           z3="11.19917"
                           zFract="0.38616095"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.14473"
                           xFract="0.33958119"
                           y3="6.60751"
                           yFract="0.83283173"
                           z3="11.76773"
                           zFract="0.40576559"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.36019"
                           xFract="0.31473695"
                           y3="4.66829"
                           yFract="0.58840623"
                           z3="11.83558"
                           zFract="0.40810514"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.65799"
                           xFract="0.68155781"
                           y3="6.29415"
                           yFract="0.79333483"
                           z3="12.67879"
                           zFract="0.43718004"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.9816"
                           xFract="0.6728457"
                           y3="4.3274"
                           yFract="0.54543936"
                           z3="12.50637"
                           zFract="0.43123479"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="3.35566"
                           xFract="0.00877537"
                           y3="4.0228"
                           yFract="0.5070466"
                           z3="13.45798"
                           zFract="0.46404745"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.35775"
                           xFract="0.34560508"
                           y3="5.58392"
                           yFract="0.70381517"
                           z3="14.14026"
                           zFract="0.48757329"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.91845"
                           xFract="0.31760224"
                           y3="7.77309"
                           yFract="0.97974517"
                           z3="13.98388"
                           zFract="0.48218112"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.77658"
                           xFract="0.67332746"
                           y3="5.29627"
                           yFract="0.66755884"
                           z3="14.7304"
                           zFract="0.50792204"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.32981"
                           xFract="0.66351126"
                           y3="7.29593"
                           yFract="0.91960239"
                           z3="14.79889"
                           zFract="0.51028366"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="12.1200"
                           xFract="0.9979413"
                           y3="4.94709"
                           yFract="0.62354707"
                           z3="15.89098"
                           zFract="0.54794024"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="5.81572"
                           xFract="0.02117659"
                           y3="6.91276"
                           yFract="0.87130642"
                           z3="15.62579"
                           zFract="0.53879617"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.59314"
                           xFract="0.34832638"
                           y3="4.62048"
                           yFract="0.5823801"
                           z3="16.3241"
                           zFract="0.56287474"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="8.16484"
                           xFract="0.34592062"
                           y3="6.56927"
                           yFract="0.82801184"
                           z3="16.46818"
                           zFract="0.5678428"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="5.01292"
                           xFract="0.01290865"
                           y3="6.01153"
                           yFract="0.7577125"
                           z3="13.48446"
                           zFract="0.46496052"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s6;s3s6s8;s4s5s8;s3s6;s5s8s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;;s14s18;s14s18s19;s14s15s16s19s20;s7s10s13s17;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s29s30s31;s27s28;s28s33;s29s32s33;s30s33s34s35;s31s32s35;s32s35s36s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16;s16s17s47;s26s27s28;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s55;s2s51;s4s10s17s22s53s56s58;s8s14s15s19;s15s17s57s60;s56s58;s17s58s60s62;s58s63s64;s64;s62;s15s17s21s48s62s67;s62s67s68;s15s57s61s62s67;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s77;s31s77s78s79;;s27s29s33s35s40s76s81;s77s78s80s81;s29s31s37s42s78s81s82s83;s79s80s83;s31s37s80s83s84s85;s40s42s81s82s84;s81s83s87;s42s72s73s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.212">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.7363"
                           xFract="0.03718364"
                           y3="7.88149"
                           yFract="0.99340825"
                           z3="0.00176"
                           zFract="0.00006069"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.44035"
                           xFract="0.00587222"
                           y3="2.93057"
                           yFract="0.36937843"
                           z3="11.0714"
                           zFract="0.38175528"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.86761"
                           xFract="0.98466765"
                           y3="1.09538"
                           yFract="0.1380652"
                           z3="11.05642"
                           zFract="0.38123876"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.73613"
                           xFract="0.31596822"
                           y3="2.66702"
                           yFract="0.33615975"
                           z3="11.9102"
                           zFract="0.41067812"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07907"
                           xFract="0.29961228"
                           y3="0.79975"
                           yFract="0.10080305"
                           z3="11.77972"
                           zFract="0.40617902"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.13876"
                           xFract="0.6298913"
                           y3="2.49638"
                           yFract="0.31465173"
                           z3="12.59261"
                           zFract="0.43420845"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.57646"
                           xFract="0.64200568"
                           y3="0.46282"
                           yFract="0.05833532"
                           z3="12.51003"
                           zFract="0.43136099"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.98974"
                           xFract="0.98041376"
                           y3="0.0624"
                           yFract="0.0078651"
                           z3="13.30909"
                           zFract="0.45891355"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.99865"
                           xFract="0.32182723"
                           y3="1.70569"
                           yFract="0.21499063"
                           z3="13.93924"
                           zFract="0.48064188"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.62609"
                           xFract="0.32799314"
                           y3="3.63774"
                           yFract="0.4585124"
                           z3="14.16575"
                           zFract="0.48845222"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.47906"
                           xFract="0.65995874"
                           y3="1.39023"
                           yFract="0.17522904"
                           z3="14.78878"
                           zFract="0.50993505"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.21905"
                           xFract="0.68430059"
                           y3="3.27987"
                           yFract="0.41340532"
                           z3="14.74287"
                           zFract="0.50835202"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.93396"
                           xFract="0.00293053"
                           y3="1.1148"
                           yFract="0.14051296"
                           z3="15.42387"
                           zFract="0.53183372"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.51634"
                           xFract="0.00360832"
                           y3="3.04609"
                           yFract="0.38393894"
                           z3="15.58684"
                           zFract="0.53745313"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.21645"
                           xFract="0.32525506"
                           y3="0.7137"
                           yFract="0.08995703"
                           z3="16.20553"
                           zFract="0.55878631"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.9047"
                           xFract="0.33509303"
                           y3="2.68381"
                           yFract="0.33827601"
                           z3="16.26603"
                           zFract="0.56087242"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.66784"
                           xFract="0.98584918"
                           y3="2.06374"
                           yFract="0.2601204"
                           z3="13.29215"
                           zFract="0.45832943"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.69813"
                           xFract="0.01251014"
                           y3="1.95571"
                           yFract="0.24650395"
                           z3="0.02329"
                           zFract="0.00080307"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.79442"
                           xFract="0.35373735"
                           y3="3.58859"
                           yFract="0.45231738"
                           z3="0.80109"
                           zFract="0.02762255"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09719"
                           xFract="0.33669794"
                           y3="1.6789"
                           yFract="0.21161394"
                           z3="0.72052"
                           zFract="0.0248444"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.07239"
                           xFract="0.65809156"
                           y3="3.36017"
                           yFract="0.42352659"
                           z3="1.4427"
                           zFract="0.04974604"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.46496"
                           xFract="0.66117693"
                           y3="1.36088"
                           yFract="0.17152968"
                           z3="1.25669"
                           zFract="0.04333219"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.47197"
                           xFract="0.99439835"
                           y3="2.96381"
                           yFract="0.37356811"
                           z3="2.19906"
                           zFract="0.07582625"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.83145"
                           xFract="0.98040065"
                           y3="1.09341"
                           yFract="0.1378169"
                           z3="2.26194"
                           zFract="0.07799443"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.83195"
                           xFract="0.32291018"
                           y3="2.71553"
                           yFract="0.3422741"
                           z3="2.95492"
                           zFract="0.10188922"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.23917"
                           xFract="0.33777429"
                           y3="0.61737"
                           yFract="0.07781529"
                           z3="3.00048"
                           zFract="0.10346019"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.19842"
                           xFract="0.64987654"
                           y3="2.37125"
                           yFract="0.29887995"
                           z3="3.67046"
                           zFract="0.12656191"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.63927"
                           xFract="0.64834779"
                           y3="0.47685"
                           yFract="0.0601037"
                           z3="3.62856"
                           zFract="0.12511714"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.51337"
                           xFract="0.97006995"
                           y3="2.03104"
                           yFract="0.25599879"
                           z3="4.53079"
                           zFract="0.15622713"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.9214"
                           xFract="0.97458763"
                           y3="0.03648"
                           yFract="0.00459806"
                           z3="4.40769"
                           zFract="0.15198249"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.01801"
                           xFract="0.31645285"
                           y3="1.7827"
                           yFract="0.22469722"
                           z3="5.14862"
                           zFract="0.17753065"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.60872"
                           xFract="0.31159605"
                           y3="3.77908"
                           yFract="0.47632735"
                           z3="5.12512"
                           zFract="0.17672035"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.41432"
                           xFract="0.64582073"
                           y3="1.45115"
                           yFract="0.1829076"
                           z3="5.94594"
                           zFract="0.20502321"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.14141"
                           xFract="0.66220882"
                           y3="3.40387"
                           yFract="0.42903468"
                           z3="5.93109"
                           zFract="0.20451117"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.81292"
                           xFract="0.6990471"
                           y3="0.18673"
                           yFract="0.02353605"
                           z3="16.82988"
                           zFract="0.58031465"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.47974"
                           xFract="0.70092759"
                           y3="2.20951"
                           yFract="0.27849372"
                           z3="16.86437"
                           zFract="0.58150391"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.38355"
                           xFract="0.01838975"
                           y3="3.96161"
                           yFract="0.49933402"
                           z3="0.16242"
                           zFract="0.00560044"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.66064"
                           xFract="0.99219383"
                           y3="6.89098"
                           yFract="0.8685612"
                           z3="11.09497"
                           zFract="0.38256801"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.09254"
                           xFract="0.9856232"
                           y3="5.03562"
                           yFract="0.63470568"
                           z3="11.19739"
                           zFract="0.38609957"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.1430"
                           xFract="0.3389148"
                           y3="6.6120"
                           yFract="0.83339766"
                           z3="11.76956"
                           zFract="0.40582869"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.35765"
                           xFract="0.31400279"
                           y3="4.67246"
                           yFract="0.58893183"
                           z3="11.83314"
                           zFract="0.408021"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.66259"
                           xFract="0.68140795"
                           y3="6.30127"
                           yFract="0.79423226"
                           z3="12.67439"
                           zFract="0.43702832"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.98143"
                           xFract="0.67288218"
                           y3="4.32683"
                           yFract="0.54536752"
                           z3="12.49822"
                           zFract="0.43095377"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="3.35233"
                           xFract="0.0084458"
                           y3="4.02199"
                           yFract="0.50694451"
                           z3="13.45274"
                           zFract="0.46386677"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.3470"
                           xFract="0.34400826"
                           y3="5.58659"
                           yFract="0.7041517"
                           z3="14.13992"
                           zFract="0.48756157"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="8.93277"
                           xFract="0.31920434"
                           y3="7.77474"
                           yFract="0.97995314"
                           z3="13.9754"
                           zFract="0.48188872"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.78288"
                           xFract="0.67368601"
                           y3="5.30043"
                           yFract="0.66808318"
                           z3="14.72367"
                           zFract="0.50768998"/>
                     <atom elementType="Cu"
                           id="a65"
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                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s6;s3s6s8;s4s5s8;s3s6;s5s8s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;;s14s18;s14s18s19;s14s15s16s19s20;s7s10s13s17;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s29s30s31;s27s28;s28s33;s29s32s33;s30s33s34s35;s31s32s35;s32s35s36s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16;s16s17s21s47;s26s27s28;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s55;s2s51;s4s10s17s22s53s56s58;s8s14s15s19;s15s17s57s60;s56s58;s17s58s60s62;s58s63s64;s64;s62;s15s17s21s48s62s67;s62s64s67s68;s15s57s61s62s67;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s1s27s49;s1;s1s27s29s74s75;s75;s29s31s75s76s77;s77;s31s77s78s79;;s27s29s33s35s40s76s81;s77s78s80s81;s29s31s37s42s78s81s82s83;s79s80s83;s31s37s80s83s84s85;s40s42s81s82s84;s81s83s87;s42s72s73s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s66s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.213">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.73738"
                           xFract="0.03788472"
                           y3="7.87586"
                           yFract="0.99269863"
                           z3="28.99521"
                           zFract="0.99978997"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.44397"
                           xFract="0.00522421"
                           y3="2.94143"
                           yFract="0.37074726"
                           z3="11.05962"
                           zFract="0.3813491"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.86031"
                           xFract="0.98433483"
                           y3="1.08974"
                           yFract="0.13735432"
                           z3="11.04676"
                           zFract="0.38090567"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.73654"
                           xFract="0.31476447"
                           y3="2.67946"
                           yFract="0.33772772"
                           z3="11.90212"
                           zFract="0.41039952"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07735"
                           xFract="0.30015209"
                           y3="0.79229"
                           yFract="0.09986277"
                           z3="11.77192"
                           zFract="0.40591006"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.13691"
                           xFract="0.63048262"
                           y3="2.48825"
                           yFract="0.313627"
                           z3="12.5942"
                           zFract="0.43426327"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.56907"
                           xFract="0.64163754"
                           y3="0.45742"
                           yFract="0.05765468"
                           z3="12.5063"
                           zFract="0.43123237"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.98811"
                           xFract="0.98020036"
                           y3="0.06252"
                           yFract="0.00788022"
                           z3="13.31161"
                           zFract="0.45900044"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.99392"
                           xFract="0.32098697"
                           y3="1.70823"
                           yFract="0.21531078"
                           z3="13.93339"
                           zFract="0.48044017"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.62293"
                           xFract="0.32848519"
                           y3="3.62899"
                           yFract="0.45740953"
                           z3="14.16564"
                           zFract="0.48844843"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.47764"
                           xFract="0.65998202"
                           y3="1.38826"
                           yFract="0.17498074"
                           z3="14.78803"
                           zFract="0.50990919"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.22629"
                           xFract="0.68488615"
                           y3="3.28293"
                           yFract="0.41379102"
                           z3="14.73082"
                           zFract="0.50793652"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.9393"
                           xFract="0.00442289"
                           y3="1.10654"
                           yFract="0.13947185"
                           z3="15.42128"
                           zFract="0.53174442"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.52865"
                           xFract="0.00490168"
                           y3="3.04834"
                           yFract="0.38422254"
                           z3="15.58283"
                           zFract="0.53731486"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.23083"
                           xFract="0.32786081"
                           y3="0.70547"
                           yFract="0.0889197"
                           z3="16.19705"
                           zFract="0.55849391"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.92282"
                           xFract="0.33761716"
                           y3="2.68097"
                           yFract="0.33791805"
                           z3="16.26063"
                           zFract="0.56068622"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.6753"
                           xFract="0.98662628"
                           y3="2.06517"
                           yFract="0.26030064"
                           z3="13.28198"
                           zFract="0.45797876"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.70325"
                           xFract="0.01266651"
                           y3="1.96043"
                           yFract="0.24709888"
                           z3="0.01794"
                           zFract="0.00061859"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.79398"
                           xFract="0.354407"
                           y3="3.58141"
                           yFract="0.45141239"
                           z3="0.79902"
                           zFract="0.02755118"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08903"
                           xFract="0.33564786"
                           y3="1.67932"
                           yFract="0.21166687"
                           z3="0.7259"
                           zFract="0.02502991"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.07815"
                           xFract="0.65856795"
                           y3="3.3625"
                           yFract="0.42382027"
                           z3="1.44318"
                           zFract="0.04976259"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.47047"
                           xFract="0.66245434"
                           y3="1.35496"
                           yFract="0.1707835"
                           z3="1.2544"
                           zFract="0.04325323"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.45943"
                           xFract="0.99211159"
                           y3="2.97113"
                           yFract="0.37449074"
                           z3="2.20134"
                           zFract="0.07590487"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.83061"
                           xFract="0.98024146"
                           y3="1.09396"
                           yFract="0.13788622"
                           z3="2.24912"
                           zFract="0.07755238"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.82582"
                           xFract="0.32192224"
                           y3="2.71782"
                           yFract="0.34256274"
                           z3="2.95632"
                           zFract="0.10193749"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.22912"
                           xFract="0.3362488"
                           y3="0.62019"
                           yFract="0.07817073"
                           z3="2.99651"
                           zFract="0.10332329"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.19814"
                           xFract="0.64997103"
                           y3="2.36997"
                           yFract="0.29871861"
                           z3="3.67122"
                           zFract="0.12658811"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.64345"
                           xFract="0.64834067"
                           y3="0.48204"
                           yFract="0.06075787"
                           z3="3.62737"
                           zFract="0.12507611"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.50883"
                           xFract="0.96851505"
                           y3="2.0409"
                           yFract="0.25724157"
                           z3="4.53607"
                           zFract="0.15640919"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.92136"
                           xFract="0.9744748"
                           y3="0.03755"
                           yFract="0.00473292"
                           z3="4.40767"
                           zFract="0.1519818"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.02464"
                           xFract="0.31613523"
                           y3="1.79397"
                           yFract="0.22611773"
                           z3="5.15095"
                           zFract="0.177611"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.61534"
                           xFract="0.31162809"
                           y3="3.78687"
                           yFract="0.47730923"
                           z3="5.13611"
                           zFract="0.17709929"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.41328"
                           xFract="0.64556725"
                           y3="1.45239"
                           yFract="0.18306389"
                           z3="5.94434"
                           zFract="0.20496804"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.14211"
                           xFract="0.6622136"
                           y3="3.40468"
                           yFract="0.42913678"
                           z3="5.93479"
                           zFract="0.20463875"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.82601"
                           xFract="0.70075745"
                           y3="0.1858"
                           yFract="0.02341883"
                           z3="16.82551"
                           zFract="0.58016397"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.47704"
                           xFract="0.70139276"
                           y3="2.20159"
                           yFract="0.27749546"
                           z3="16.85805"
                           zFract="0.58128599"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.38078"
                           xFract="0.01807691"
                           y3="3.96132"
                           yFract="0.49929746"
                           z3="0.1525"
                           zFract="0.00525838"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.6623"
                           xFract="0.9918634"
                           y3="6.89629"
                           yFract="0.86923049"
                           z3="11.08494"
                           zFract="0.38222216"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.08901"
                           xFract="0.98565009"
                           y3="5.03103"
                           yFract="0.63412714"
                           z3="11.19507"
                           zFract="0.38601958"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.14075"
                           xFract="0.338162"
                           y3="6.61671"
                           yFract="0.83399133"
                           z3="11.77208"
                           zFract="0.40591558"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.35582"
                           xFract="0.31334925"
                           y3="4.6767"
                           yFract="0.58946625"
                           z3="11.83083"
                           zFract="0.40794135"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.66643"
                           xFract="0.68111483"
                           y3="6.30888"
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                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
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                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s6;s3s6s8;s4s5s8;s3s6;s5s8s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15s16;;s14s18;s14s18s19;s14s15s16s19s20;s7s10s13s17;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s29s30s31;s27s28;s28s33;s29s32s33;s30s33s34s35;s31s32s35;s32s35s36s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16;s16s17s21s47;s26s27s28;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s55;s2s51;s4s10s17s22s53s56s58;s8s14s15s19;s15s17s57s60;s56s58;s17s58s60s62;s58s63s64;s15s19s21s61;s62s66;s15s17s21s48s62s66s67;s62s64s67s68;s15s57s61s62s67;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s27s49;;s27s29s74s75;s75;s29s31s75s76s77;s77;s31s77s78s79;s75;s27s29s33s35s40s76s81;s77s78s80s81;s29s31s37s42s78s81s82s83;s79s80s83;s31s37s80s83s84s85;s40s42s81s82s84;s81s83s87;s42s72s73s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.214">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.73781"
                           xFract="0.03851963"
                           y3="7.87009"
                           yFract="0.99197136"
                           z3="28.98804"
                           zFract="0.99954274"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.44728"
                           xFract="0.00440482"
                           y3="2.95361"
                           yFract="0.37228247"
                           z3="11.04765"
                           zFract="0.38093636"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.85251"
                           xFract="0.98402496"
                           y3="1.08326"
                           yFract="0.13653756"
                           z3="11.03754"
                           zFract="0.38058775"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.73769"
                           xFract="0.3135906"
                           y3="2.69251"
                           yFract="0.33937259"
                           z3="11.89291"
                           zFract="0.41008194"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07663"
                           xFract="0.30095556"
                           y3="0.78344"
                           yFract="0.09874729"
                           z3="11.76411"
                           zFract="0.40564076"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.13583"
                           xFract="0.63124264"
                           y3="2.47939"
                           yFract="0.31251026"
                           z3="12.59551"
                           zFract="0.43430844"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.56213"
                           xFract="0.64139254"
                           y3="0.45135"
                           yFract="0.0568896"
                           z3="12.5029"
                           zFract="0.43111514"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.98732"
                           xFract="0.98006347"
                           y3="0.06291"
                           yFract="0.00792938"
                           z3="13.31378"
                           zFract="0.45907526"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.98944"
                           xFract="0.32020078"
                           y3="1.71054"
                           yFract="0.21560194"
                           z3="13.92883"
                           zFract="0.48028293"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.62031"
                           xFract="0.32896529"
                           y3="3.62102"
                           yFract="0.45640496"
                           z3="14.16532"
                           zFract="0.48843739"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.47634"
                           xFract="0.66007961"
                           y3="1.3857"
                           yFract="0.17465807"
                           z3="14.78703"
                           zFract="0.50987471"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.23293"
                           xFract="0.68530787"
                           y3="3.28688"
                           yFract="0.41428889"
                           z3="14.71925"
                           zFract="0.50753757"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.94441"
                           xFract="0.00601189"
                           y3="1.09704"
                           yFract="0.13827444"
                           z3="15.41928"
                           zFract="0.53167545"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.54065"
                           xFract="0.00618903"
                           y3="3.05027"
                           yFract="0.3844658"
                           z3="15.57907"
                           zFract="0.53718521"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.24576"
                           xFract="0.33053952"
                           y3="0.69719"
                           yFract="0.08787606"
                           z3="16.18879"
                           zFract="0.55820909"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.94108"
                           xFract="0.34023421"
                           y3="2.67738"
                           yFract="0.33746555"
                           z3="16.25571"
                           zFract="0.56051657"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.68287"
                           xFract="0.98741191"
                           y3="2.06665"
                           yFract="0.26048719"
                           z3="13.2712"
                           zFract="0.45760705"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.70834"
                           xFract="0.01280807"
                           y3="1.96526"
                           yFract="0.24770767"
                           z3="0.0131"
                           zFract="0.0004517"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.79284"
                           xFract="0.35490651"
                           y3="3.57506"
                           yFract="0.45061202"
                           z3="0.79663"
                           zFract="0.02746877"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08074"
                           xFract="0.33460693"
                           y3="1.67949"
                           yFract="0.2116883"
                           z3="0.73158"
                           zFract="0.02522576"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.08468"
                           xFract="0.65915961"
                           y3="3.36463"
                           yFract="0.42408875"
                           z3="1.44378"
                           zFract="0.04978328"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.47655"
                           xFract="0.66387978"
                           y3="1.34827"
                           yFract="0.16994027"
                           z3="1.25253"
                           zFract="0.04318875"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.44698"
                           xFract="0.98981074"
                           y3="2.9787"
                           yFract="0.37544489"
                           z3="2.20394"
                           zFract="0.07599452"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.82988"
                           xFract="0.98014425"
                           y3="1.09403"
                           yFract="0.13789505"
                           z3="2.23591"
                           zFract="0.07709689"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.81947"
                           xFract="0.32090208"
                           y3="2.72016"
                           yFract="0.34285768"
                           z3="2.95762"
                           zFract="0.10198232"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.21896"
                           xFract="0.33458468"
                           y3="0.62425"
                           yFract="0.07868247"
                           z3="2.99238"
                           zFract="0.10318089"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.19808"
                           xFract="0.65003118"
                           y3="2.3693"
                           yFract="0.29863416"
                           z3="3.67197"
                           zFract="0.12661397"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.64715"
                           xFract="0.6483126"
                           y3="0.48685"
                           yFract="0.06136413"
                           z3="3.62632"
                           zFract="0.12503991"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.50531"
                           xFract="0.96707704"
                           y3="2.05085"
                           yFract="0.2584957"
                           z3="4.54014"
                           zFract="0.15654953"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.92196"
                           xFract="0.97441983"
                           y3="0.03883"
                           yFract="0.00489426"
                           z3="4.40825"
                           zFract="0.1520018"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.03101"
                           xFract="0.31581172"
                           y3="1.80498"
                           yFract="0.22750546"
                           z3="5.15317"
                           zFract="0.17768754"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.62191"
                           xFract="0.31170741"
                           y3="3.79413"
                           yFract="0.4782243"
                           z3="5.14714"
                           zFract="0.17747962"/>
                     <atom elementType="Cu"
                           id="a41"
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                           xFract="0.64540868"
                           y3="1.45324"
                           yFract="0.18317103"
                           z3="5.94231"
                           zFract="0.20489805"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.14188"
                           xFract="0.66214486"
                           y3="3.40508"
                           yFract="0.42918719"
                           z3="5.93846"
                           zFract="0.20476529"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.83844"
                           xFract="0.70231873"
                           y3="0.18554"
                           yFract="0.02338606"
                           z3="16.82173"
                           zFract="0.58003363"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.47381"
                           xFract="0.70174206"
                           y3="2.19417"
                           yFract="0.27656022"
                           z3="16.85199"
                           zFract="0.58107703"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.37771"
                           xFract="0.01772702"
                           y3="3.96103"
                           yFract="0.49926091"
                           z3="0.14236"
                           zFract="0.00490875"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
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                     <bond atomRefs2="a78 a84" order="S"/>
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                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s4s5;s2s3s6;s3s6s8;s4s5s8;s3s6;s5s8s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s16;;s14s18;s14s18s19;s15s16s19s20;s7s10s13s17;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s29s30s31;s27s28;s28s33;s29s32s33;s30s33s34s35;s31s32s35;s32s35s36s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16;s16s17s21s47;s26s27s28;;s2s4s50;s50;s4s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s55;s2s51;s4s10s17s22s53s56s58;s8s14s15s19;s15s17s57s60;s56s58;s17s58s60s62;s58s63s64;s15s19s21s61;s62s66;s15s17s21s48s62s66s67;s62s64s67s68;s15s57s61s62s67;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s27s49;;s27s29s74s75;s75;s29s31s75s76s77;s77;s31s77s78s79;s75;s27s29s33s35s40s76s81;s77s78s80s81;s29s31s37s42s78s81s82s83;s79s80s83;s31s37s80s83s84s85;s40s42s81s82s84;s81s87;s42s72s73s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.215">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.73761"
                           xFract="0.03908381"
                           y3="7.86425"
                           yFract="0.99123527"
                           z3="28.98155"
                           zFract="0.99931895"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.45027"
                           xFract="0.00343802"
                           y3="2.96686"
                           yFract="0.37395254"
                           z3="11.03562"
                           zFract="0.38052155"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.84435"
                           xFract="0.98374828"
                           y3="1.07601"
                           yFract="0.13562375"
                           z3="11.02884"
                           zFract="0.38028776"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.73956"
                           xFract="0.31246431"
                           y3="2.70597"
                           yFract="0.34106913"
                           z3="11.88266"
                           zFract="0.40972851"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07688"
                           xFract="0.3019978"
                           y3="0.77341"
                           yFract="0.09748307"
                           z3="11.75627"
                           zFract="0.40537043"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.13552"
                           xFract="0.63216329"
                           y3="2.46988"
                           yFract="0.31131159"
                           z3="12.5965"
                           zFract="0.43434258"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.55568"
                           xFract="0.6412615"
                           y3="0.44475"
                           yFract="0.05605771"
                           z3="12.49981"
                           zFract="0.43100859"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.98739"
                           xFract="0.98000053"
                           y3="0.06362"
                           yFract="0.00801887"
                           z3="13.31556"
                           zFract="0.45913664"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.98528"
                           xFract="0.31947629"
                           y3="1.71263"
                           yFract="0.21586537"
                           z3="13.92549"
                           zFract="0.48016777"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.61823"
                           xFract="0.32942434"
                           y3="3.61392"
                           yFract="0.45551006"
                           z3="14.16472"
                           zFract="0.48841671"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.47522"
                           xFract="0.66025791"
                           y3="1.38256"
                           yFract="0.17426229"
                           z3="14.78571"
                           zFract="0.50982919"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.23899"
                           xFract="0.6855783"
                           y3="3.29162"
                           yFract="0.41488633"
                           z3="14.70824"
                           zFract="0.50715793"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.94931"
                           xFract="0.0076899"
                           y3="1.0864"
                           yFract="0.13693334"
                           z3="15.4178"
                           zFract="0.53162442"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.55227"
                           xFract="0.00746777"
                           y3="3.05182"
                           yFract="0.38466117"
                           z3="15.57558"
                           zFract="0.53706487"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.2612"
                           xFract="0.3332792"
                           y3="0.68893"
                           yFract="0.08683494"
                           z3="16.18076"
                           zFract="0.55793221"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.95934"
                           xFract="0.34292789"
                           y3="2.67303"
                           yFract="0.33691727"
                           z3="16.25135"
                           zFract="0.56036624"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.69048"
                           xFract="0.98820047"
                           y3="2.06815"
                           yFract="0.26067625"
                           z3="13.25986"
                           zFract="0.45721604"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.71334"
                           xFract="0.01292844"
                           y3="1.97019"
                           yFract="0.24832906"
                           z3="0.00878"
                           zFract="0.00030275"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.79106"
                           xFract="0.35523926"
                           y3="3.56958"
                           yFract="0.4499213"
                           z3="0.79396"
                           zFract="0.0273767"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.07243"
                           xFract="0.33358471"
                           y3="1.67945"
                           yFract="0.21168326"
                           z3="0.73757"
                           zFract="0.02543231"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.09184"
                           xFract="0.65984621"
                           y3="3.36659"
                           yFract="0.42433579"
                           z3="1.44446"
                           zFract="0.04980673"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.48312"
                           xFract="0.66543329"
                           y3="1.34091"
                           yFract="0.16901259"
                           z3="1.25105"
                           zFract="0.04313772"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.43473"
                           xFract="0.9875114"
                           y3="2.9865"
                           yFract="0.37642803"
                           z3="2.20683"
                           zFract="0.07609417"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.82926"
                           xFract="0.98010902"
                           y3="1.09362"
                           yFract="0.13784337"
                           z3="2.22239"
                           zFract="0.0766307"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.81292"
                           xFract="0.31984613"
                           y3="2.72261"
                           yFract="0.34316649"
                           z3="2.9588"
                           zFract="0.10202301"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.20878"
                           xFract="0.33279912"
                           y3="0.62949"
                           yFract="0.07934294"
                           z3="2.98819"
                           zFract="0.10303641"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.19821"
                           xFract="0.65004925"
                           y3="2.36928"
                           yFract="0.29863164"
                           z3="3.67267"
                           zFract="0.12663811"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.65028"
                           xFract="0.64825244"
                           y3="0.49128"
                           yFract="0.06192251"
                           z3="3.62539"
                           zFract="0.12500784"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.50284"
                           xFract="0.9657687"
                           y3="2.0608"
                           yFract="0.25974983"
                           z3="4.54295"
                           zFract="0.15664642"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.92325"
                           xFract="0.97442789"
                           y3="0.04033"
                           yFract="0.00508332"
                           z3="4.40943"
                           zFract="0.15204249"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.03706"
                           xFract="0.31547994"
                           y3="1.81568"
                           yFract="0.22885412"
                           z3="5.15524"
                           zFract="0.17775892"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.6284"
                           xFract="0.31183432"
                           y3="3.80082"
                           yFract="0.47906753"
                           z3="5.15809"
                           zFract="0.17785719"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.41255"
                           xFract="0.64534904"
                           y3="1.45366"
                           yFract="0.18322396"
                           z3="5.93987"
                           zFract="0.20481391"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.14069"
                           xFract="0.66199386"
                           y3="3.40512"
                           yFract="0.42919223"
                           z3="5.94209"
                           zFract="0.20489046"/>
                     <atom elementType="Cu"
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                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
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                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
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                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
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                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.216">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.73679"
                           xFract="0.03957041"
                           y3="7.85842"
                           yFract="0.99050043"
                           z3="28.9757"
                           zFract="0.99911724"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.45288"
                           xFract="0.00233958"
                           y3="2.98095"
                           yFract="0.37572849"
                           z3="11.02364"
                           zFract="0.38010846"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.83595"
                           xFract="0.98350851"
                           y3="1.0681"
                           yFract="0.13462675"
                           z3="11.02075"
                           zFract="0.38000881"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.74213"
                           xFract="0.31140127"
                           y3="2.71966"
                           yFract="0.34279466"
                           z3="11.87149"
                           zFract="0.40934336"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07809"
                           xFract="0.30325541"
                           y3="0.76242"
                           yFract="0.09609786"
                           z3="11.74838"
                           zFract="0.40509837"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.13594"
                           xFract="0.63323359"
                           y3="2.45978"
                           yFract="0.31003855"
                           z3="12.59712"
                           zFract="0.43436396"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.54977"
                           xFract="0.64123546"
                           y3="0.43777"
                           yFract="0.05517793"
                           z3="12.49702"
                           zFract="0.43091239"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.98834"
                           xFract="0.98001298"
                           y3="0.06466"
                           yFract="0.00814995"
                           z3="13.31693"
                           zFract="0.45918388"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.98153"
                           xFract="0.31881957"
                           y3="1.71455"
                           yFract="0.21610738"
                           z3="13.92329"
                           zFract="0.48009191"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.6167"
                           xFract="0.32985552"
                           y3="3.60777"
                           yFract="0.45473489"
                           z3="14.16377"
                           zFract="0.48838395"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.47433"
                           xFract="0.66052512"
                           y3="1.37882"
                           yFract="0.17379089"
                           z3="14.78402"
                           zFract="0.50977092"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.24447"
                           xFract="0.68570753"
                           y3="3.29705"
                           yFract="0.41557075"
                           z3="14.69788"
                           zFract="0.50680071"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.95403"
                           xFract="0.00944652"
                           y3="1.07476"
                           yFract="0.13546619"
                           z3="15.41681"
                           zFract="0.53159029"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.56344"
                           xFract="0.00873227"
                           y3="3.05296"
                           yFract="0.38480486"
                           z3="15.57237"
                           zFract="0.53695418"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.27705"
                           xFract="0.33605843"
                           y3="0.68078"
                           yFract="0.08580769"
                           z3="16.17298"
                           zFract="0.55766394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.97748"
                           xFract="0.34568136"
                           y3="2.66794"
                           yFract="0.33627571"
                           z3="16.24764"
                           zFract="0.56023831"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.69807"
                           xFract="0.98898958"
                           y3="2.06962"
                           yFract="0.26086154"
                           z3="13.24802"
                           zFract="0.45680778"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.71819"
                           xFract="0.01302222"
                           y3="1.9752"
                           yFract="0.24896054"
                           z3="0.00495"
                           zFract="0.00017068"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.78865"
                           xFract="0.35540447"
                           y3="3.56499"
                           yFract="0.44934276"
                           z3="0.79104"
                           zFract="0.02727602"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06421"
                           xFract="0.33258873"
                           y3="1.67926"
                           yFract="0.21165931"
                           z3="0.74387"
                           zFract="0.02564954"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.0995"
                           xFract="0.66060666"
                           y3="3.36843"
                           yFract="0.42456771"
                           z3="1.44518"
                           zFract="0.04983156"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.49011"
                           xFract="0.66709515"
                           y3="1.33299"
                           yFract="0.16801433"
                           z3="1.24993"
                           zFract="0.0430991"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.42282"
                           xFract="0.98522985"
                           y3="2.99454"
                           yFract="0.37744142"
                           z3="2.20996"
                           zFract="0.0762021"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.82875"
                           xFract="0.98013275"
                           y3="1.09276"
                           yFract="0.13773497"
                           z3="2.20869"
                           zFract="0.07615831"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.80622"
                           xFract="0.31875553"
                           y3="2.72522"
                           yFract="0.34349546"
                           z3="2.95988"
                           zFract="0.10206025"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.19865"
                           xFract="0.33090679"
                           y3="0.63585"
                           yFract="0.08014457"
                           z3="2.98408"
                           zFract="0.10289469"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.19853"
                           xFract="0.65002222"
                           y3="2.36994"
                           yFract="0.29871483"
                           z3="3.6733"
                           zFract="0.12665983"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.65279"
                           xFract="0.64815606"
                           y3="0.49531"
                           yFract="0.06243046"
                           z3="3.62457"
                           zFract="0.12497956"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.50147"
                           xFract="0.96460729"
                           y3="2.07064"
                           yFract="0.2609901"
                           z3="4.54446"
                           zFract="0.15669849"/>
                     <atom elementType="Cu"
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                           x3="7.92523"
                           xFract="0.97449696"
                           y3="0.04207"
                           yFract="0.00530264"
                           z3="4.41115"
                           zFract="0.1521018"/>
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                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
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                     <bond atomRefs2="a87 a88" order="S"/>
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                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
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                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.217">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.73536"
                           xFract="0.03997361"
                           y3="7.85267"
                           yFract="0.98977569"
                           z3="28.97048"
                           zFract="0.99893725"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.4551"
                           xFract="0.00113652"
                           y3="2.9956"
                           yFract="0.37757502"
                           z3="11.01184"
                           zFract="0.37970158"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.82743"
                           xFract="0.98331039"
                           y3="1.05963"
                           yFract="0.13355916"
                           z3="11.01334"
                           zFract="0.37975331"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.74536"
                           xFract="0.31041772"
                           y3="2.73337"
                           yFract="0.34452271"
                           z3="11.85955"
                           zFract="0.40893165"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08022"
                           xFract="0.30469822"
                           y3="0.75072"
                           yFract="0.09462315"
                           z3="11.74044"
                           zFract="0.40482459"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.13709"
                           xFract="0.63444244"
                           y3="2.4492"
                           yFract="0.30870501"
                           z3="12.59736"
                           zFract="0.43437223"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.54445"
                           xFract="0.64130547"
                           y3="0.43056"
                           yFract="0.05426916"
                           z3="12.49453"
                           zFract="0.43082653"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.9902"
                           xFract="0.98010151"
                           y3="0.06606"
                           yFract="0.00832641"
                           z3="13.31787"
                           zFract="0.45921629"/>
                     <atom elementType="Cu"
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                           x3="3.97825"
                           xFract="0.31823704"
                           y3="1.71631"
                           yFract="0.21632921"
                           z3="13.92212"
                           zFract="0.48005156"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.61572"
                           xFract="0.33025177"
                           y3="3.60264"
                           yFract="0.45408829"
                           z3="14.1624"
                           zFract="0.48833671"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.47375"
                           xFract="0.66088809"
                           y3="1.37451"
                           yFract="0.17324764"
                           z3="14.7819"
                           zFract="0.50969782"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.24939"
                           xFract="0.68570811"
                           y3="3.30307"
                           yFract="0.41632953"
                           z3="14.68823"
                           zFract="0.50646796"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.95861"
                           xFract="0.01127458"
                           y3="1.06224"
                           yFract="0.13388813"
                           z3="15.41625"
                           zFract="0.53157098"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.5741"
                           xFract="0.00998119"
                           y3="3.05363"
                           yFract="0.38488931"
                           z3="15.56945"
                           zFract="0.5368535"/>
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                           id="a20"
                           x3="3.29324"
                           xFract="0.33886149"
                           y3="0.67281"
                           yFract="0.08480313"
                           z3="16.16547"
                           zFract="0.55740499"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.99538"
                           xFract="0.34847578"
                           y3="2.66215"
                           yFract="0.33554592"
                           z3="16.24463"
                           zFract="0.56013452"/>
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                           x3="9.70557"
                           xFract="0.98977464"
                           y3="2.07102"
                           yFract="0.261038"
                           z3="13.23573"
                           zFract="0.456384"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.72284"
                           xFract="0.01308323"
                           y3="1.98029"
                           yFract="0.2496021"
                           z3="0.00162"
                           zFract="0.00005586"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.78568"
                           xFract="0.35541077"
                           y3="3.56129"
                           yFract="0.4488764"
                           z3="0.78793"
                           zFract="0.02716878"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05617"
                           xFract="0.33162707"
                           y3="1.67895"
                           yFract="0.21162024"
                           z3="0.75045"
                           zFract="0.02587643"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.10748"
                           xFract="0.66141469"
                           y3="3.37019"
                           yFract="0.42478955"
                           z3="1.44587"
                           zFract="0.04985535"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.49743"
                           xFract="0.66884111"
                           y3="1.32464"
                           yFract="0.16696187"
                           z3="1.24913"
                           zFract="0.04307152"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.41141"
                           xFract="0.98298886"
                           y3="3.00279"
                           yFract="0.37848127"
                           z3="2.21328"
                           zFract="0.07631658"/>
                     <atom elementType="Cu"
                           id="a32"
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                           xFract="0.98021444"
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                     <bond atomRefs2="a95 a96" order="S"/>
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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               <molecule id="calculation.position.218">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.73332"
                           xFract="0.04028433"
                           y3="7.84709"
                           yFract="0.98907236"
                           z3="28.96585"
                           zFract="0.9987776"/>
                     <atom elementType="Cu"
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                           y3="3.63632"
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                           z3="9.60943"
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                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
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                           xFract="0.99985158"
                           y3="3.01055"
                           yFract="0.37945937"
                           z3="11.00034"
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                     <atom elementType="Cu"
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                           x3="8.81895"
                           xFract="0.98316359"
                           y3="1.0507"
                           yFract="0.13243359"
                           z3="11.00668"
                           zFract="0.37952366"/>
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                           xFract="0.3095326"
                           y3="2.7469"
                           yFract="0.34622808"
                           z3="11.8470"
                           zFract="0.40849891"/>
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                           xFract="0.30630136"
                           y3="0.73852"
                           yFract="0.09308543"
                           z3="11.73246"
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                           yFract="0.30731854"
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                           x3="1.61948"
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                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
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                           xFract="0.64146259"
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                           yFract="0.00854699"
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                           y3="1.71796"
                           yFract="0.21653718"
                           z3="13.92187"
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                           xFract="0.33060929"
                           y3="3.59858"
                           yFract="0.45357655"
                           z3="14.16054"
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                           y3="1.36965"
                           yFract="0.17263507"
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                           y3="3.30957"
                           yFract="0.41714881"
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                           y3="0.66509"
                           yFract="0.08383007"
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                           yFract="0.33473168"
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                           yFract="0.26119933"
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                           xFract="0.0000"
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           xFract="0.01241135"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           yFract="0.29166649"
                           z3="8.13106"
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                           yFract="0.25090916"
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                           yFract="0.44827896"
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                           xFract="0.32983734"
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                           yFract="0.21152949"
                           z3="0.76441"
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                           yFract="0.42521809"
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                           z3="1.24832"
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                           zFract="0.58014914"/>
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                           xFract="0.01554681"
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                           xFract="0.98081842"
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                           yFract="0.21691657"
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                           xFract="0.33119018"
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                           yFract="0.45296776"
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                           zFract="0.48808672"/>
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                           yFract="0.17121709"
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                           yFract="0.41890585"
                           z3="14.66413"
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                           xFract="0.0135835"
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                           z3="15.56242"
                           zFract="0.53661109"/>
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                           xFract="0.34723432"
                           y3="0.65062"
                           yFract="0.08200623"
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                           xFract="0.35688229"
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                           yFract="0.33288136"
                           z3="16.24028"
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                           xFract="0.99207158"
                           y3="2.07434"
                           yFract="0.26145646"
                           z3="13.19711"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.6666669"
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                           xFract="0.66666692"
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                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           xFract="0.01301508"
                           y3="1.99592"
                           yFract="0.25157215"
                           z3="28.9957"
                           zFract="0.99980686"/>
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                           xFract="0.35455204"
                           y3="3.55544"
                           yFract="0.44813905"
                           z3="0.77792"
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                           xFract="0.32902063"
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                           yFract="0.21149293"
                           z3="0.77174"
                           zFract="0.02661053"/>
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                           xFract="0.66388905"
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                           zFract="0.04990017"/>
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                           xFract="0.67431309"
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                           yFract="0.16367088"
                           z3="1.24822"
                           zFract="0.04304014"/>
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                           xFract="0.31406072"
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                           zFract="0.10216955"/>
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                           xFract="0.6473303"
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                           xFract="0.96164216"
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                           xFract="0.97535622"
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                           xFract="0.99572945"
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                           zFract="0.3790092"/>
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                           yFract="0.08838023"
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                           xFract="-0.00000002"
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                           yFract="0.05073365"
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                           yFract="0.21709555"
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                           xFract="0.6633565"
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                           yFract="0.17042302"
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                           xFract="0.68471961"
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                           yFract="0.41981588"
                           z3="14.65783"
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                           yFract="0.12685492"
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                           xFract="0.01472333"
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                           xFract="0.35961617"
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                           xFract="0.0000"
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                           yFract="0.2522427"
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.71949"
                           xFract="0.04049727"
                           y3="7.82804"
                           yFract="0.98667124"
                           z3="28.95218"
                           zFract="0.99830624"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.55673"
                           xFract="0.99434081"
                           y3="3.06819"
                           yFract="0.3867245"
                           z3="10.95984"
                           zFract="0.37790856"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78815"
                           xFract="0.98319161"
                           y3="1.0127"
                           yFract="0.12764395"
                           z3="10.9886"
                           zFract="0.37890024"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.77015"
                           xFract="0.30724158"
                           y3="2.79523"
                           yFract="0.35231974"
                           z3="11.79392"
                           zFract="0.40666865"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10332"
                           xFract="0.31375836"
                           y3="0.68916"
                           yFract="0.08686393"
                           z3="11.70065"
                           zFract="0.40345259"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15245"
                           xFract="0.64211212"
                           y3="2.39195"
                           yFract="0.30148904"
                           z3="12.59216"
                           zFract="0.43419293"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.52863"
                           xFract="0.64279223"
                           y3="0.39644"
                           yFract="0.04996857"
                           z3="12.48626"
                           zFract="0.43054137"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.01258"
                           xFract="0.98167754"
                           y3="0.07784"
                           yFract="0.0098112"
                           z3="13.31575"
                           zFract="0.45914319"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.97096"
                           xFract="0.31658553"
                           y3="1.72376"
                           yFract="0.21726823"
                           z3="13.92777"
                           zFract="0.48024638"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.61884"
                           xFract="0.33157888"
                           y3="3.5933"
                           yFract="0.45291104"
                           z3="14.14732"
                           zFract="0.48781673"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.47709"
                           xFract="0.66423183"
                           y3="1.34544"
                           yFract="0.16958357"
                           z3="14.76328"
                           zFract="0.50905578"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.2665"
                           xFract="0.68430403"
                           y3="3.33795"
                           yFract="0.42072591"
                           z3="14.65243"
                           zFract="0.50523354"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.98014"
                           xFract="0.02103827"
                           y3="0.99178"
                           yFract="0.12500713"
                           z3="15.41814"
                           zFract="0.53163615"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.61815"
                           xFract="0.01582556"
                           y3="3.04962"
                           yFract="0.38438388"
                           z3="15.55912"
                           zFract="0.53649731"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.37603"
                           xFract="0.352617"
                           y3="0.63779"
                           yFract="0.0803891"
                           z3="16.13245"
                           zFract="0.55626642"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.07636"
                           xFract="0.36227699"
                           y3="2.62446"
                           yFract="0.33079535"
                           z3="16.24141"
                           zFract="0.56002349"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.73954"
                           xFract="0.99352211"
                           y3="2.07546"
                           yFract="0.26159763"
                           z3="13.17067"
                           zFract="0.45414066"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.74125"
                           xFract="0.01270485"
                           y3="2.00659"
                           yFract="0.25291703"
                           z3="28.99297"
                           zFract="0.99971273"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.76438"
                           xFract="0.35336211"
                           y3="3.55552"
                           yFract="0.44814913"
                           z3="0.77117"
                           zFract="0.02659088"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02235"
                           xFract="0.32756537"
                           y3="1.67781"
                           yFract="0.21147655"
                           z3="0.78687"
                           zFract="0.02713223"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.14626"
                           xFract="0.66533066"
                           y3="3.37885"
                           yFract="0.42588108"
                           z3="1.44672"
                           zFract="0.04988466"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.53566"
                           xFract="0.67786701"
                           y3="1.28195"
                           yFract="0.16158109"
                           z3="1.24841"
                           zFract="0.04304669"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.36642"
                           xFract="0.97309384"
                           y3="3.04582"
                           yFract="0.38390491"
                           z3="2.2316"
                           zFract="0.07694827"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.82792"
                           xFract="0.98133001"
                           y3="1.07987"
                           yFract="0.13611027"
                           z3="2.12878"
                           zFract="0.07340291"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.76515"
                           xFract="0.31155692"
                           y3="2.74631"
                           yFract="0.34615371"
                           z3="2.96392"
                           zFract="0.10219955"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.14338"
                           xFract="0.31833759"
                           y3="0.69281"
                           yFract="0.08732399"
                           z3="2.96749"
                           zFract="0.10232265"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.2032"
                           xFract="0.64881115"
                           y3="2.38767"
                           yFract="0.30094958"
                           z3="3.67372"
                           zFract="0.12667432"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.65292"
                           xFract="0.6466606"
                           y3="0.5103"
                           yFract="0.06431985"
                           z3="3.62122"
                           zFract="0.12486405"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.51622"
                           xFract="0.961249"
                           y3="2.12201"
                           yFract="0.26746494"
                           z3="4.52665"
                           zFract="0.15608438"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.95098"
                           xFract="0.97608684"
                           y3="0.05784"
                           yFract="0.00729034"
                           z3="4.42972"
                           zFract="0.15274211"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.0669"
                           xFract="0.31295972"
                           y3="1.87722"
                           yFract="0.23661082"
                           z3="5.16309"
                           zFract="0.1780296"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.66878"
                           xFract="0.31397859"
                           y3="3.82901"
                           yFract="0.48262069"
                           z3="5.22297"
                           zFract="0.18009433"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.42332"
                           xFract="0.64768946"
                           y3="1.44364"
                           yFract="0.18196101"
                           z3="5.91433"
                           zFract="0.20393326"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.10736"
                           xFract="0.65859465"
                           y3="3.39801"
                           yFract="0.42829607"
                           z3="5.96539"
                           zFract="0.20569387"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90871"
                           xFract="0.70923929"
                           y3="0.20297"
                           yFract="0.02558299"
                           z3="16.81595"
                           zFract="0.57983433"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.44055"
                           xFract="0.70128477"
                           y3="2.15797"
                           yFract="0.27199745"
                           z3="16.81158"
                           zFract="0.57968364"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.34786"
                           xFract="0.01404569"
                           y3="3.96098"
                           yFract="0.49925461"
                           z3="0.06481"
                           zFract="0.00223473"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.70604"
                           xFract="0.98995665"
                           y3="6.96877"
                           yFract="0.8783661"
                           z3="11.01249"
                           zFract="0.379724"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.06602"
                           xFract="0.9885978"
                           y3="4.97364"
                           yFract="0.62689352"
                           z3="11.14992"
                           zFract="0.38446275"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.09736"
                           xFract="0.32842323"
                           y3="6.66015"
                           yFract="0.83946664"
                           z3="11.81909"
                           zFract="0.40753654"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.37519"
                           xFract="0.31225149"
                           y3="4.71131"
                           yFract="0.59382861"
                           z3="11.81718"
                           zFract="0.40747068"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.66382"
                           xFract="0.67349813"
                           y3="6.38122"
                           yFract="0.80430941"
                           z3="12.59587"
                           zFract="0.43432086"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.96061"
                           xFract="0.6693581"
                           y3="4.33628"
                           yFract="0.54655862"
                           z3="12.44768"
                           zFract="0.42921109"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.38781"
                           xFract="0.99894401"
                           y3="4.0404"
                           yFract="0.50926496"
                           z3="13.37109"
                           zFract="0.46105138"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.27937"
                           xFract="0.33172465"
                           y3="5.62558"
                           yFract="0.70906613"
                           z3="14.10448"
                           zFract="0.48633956"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="9.04106"
                           xFract="0.33877609"
                           y3="7.71327"
                           yFract="0.97220526"
                           z3="13.90132"
                           zFract="0.47933435"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.82463"
                           xFract="0.67382648"
                           y3="5.35017"
                           yFract="0.67435257"
                           z3="14.69868"
                           zFract="0.50682829"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.4399"
                           xFract="0.67301513"
                           y3="7.33651"
                           yFract="0.92471723"
                           z3="14.72893"
                           zFract="0.50787135"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="4.14587"
                           xFract="0.01508516"
                           y3="4.92803"
                           yFract="0.62114469"
                           z3="15.78319"
                           zFract="0.54422351"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="5.85656"
                           xFract="0.0335186"
                           y3="6.84038"
                           yFract="0.86218341"
                           z3="15.63399"
                           zFract="0.53907891"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.6211"
                           xFract="0.35540939"
                           y3="4.58448"
                           yFract="0.57784255"
                           z3="16.3569"
                           zFract="0.56400573"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="8.2045"
                           xFract="0.34759381"
                           y3="6.60125"
                           yFract="0.8320427"
                           z3="16.3560"
                           zFract="0.56397469"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="5.03287"
                           xFract="0.01170908"
                           y3="6.04786"
                           yFract="0.76229165"
                           z3="13.38863"
                           zFract="0.46165618"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="5.05586"
                           xFract="0.02745409"
                           y3="5.91987"
                           yFract="0.74615938"
                           z3="0.04608"
                           zFract="0.00158889"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="8.9795"
                           xFract="0.32959154"
                           y3="7.72896"
                           yFract="0.97418288"
                           z3="0.85716"
                           zFract="0.02955592"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="7.47945"
                           xFract="0.34813819"
                           y3="5.70785"
                           yFract="0.7194357"
                           z3="0.75566"
                           zFract="0.02605607"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="11.43137"
                           xFract="0.67510775"
                           y3="7.30531"
                           yFract="0.92078468"
                           z3="1.33244"
                           zFract="0.04594415"/>
                     <atom elementType="Cu"
                           id="a78"
                           x3="9.8028"
                           xFract="0.66729985"
                           y3="5.38816"
                           yFract="0.67914095"
                           z3="1.37615"
                           zFract="0.04745132"/>
                     <atom elementType="Cu"
                           id="a79"
                           x3="13.71366"
                           xFract="0.98105019"
                           y3="7.06643"
                           yFract="0.89067548"
                           z3="2.1906"
                           zFract="0.07553454"/>
                     <atom elementType="Cu"
                           id="a80"
                           x3="12.18556"
                           xFract="0.99097407"
                           y3="5.09648"
                           yFract="0.64237667"
                           z3="2.1695"
                           zFract="0.07480699"/>
                     <atom elementType="Cu"
                           id="a81"
                           x3="7.98794"
                           xFract="0.31024461"
                           y3="6.70642"
                           yFract="0.84529866"
                           z3="3.04796"
                           zFract="0.10509735"/>
                     <atom elementType="Cu"
                           id="a82"
                           x3="6.51387"
                           xFract="0.32188499"
                           y3="4.78562"
                           yFract="0.60319488"
                           z3="2.96479"
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               </molecule>
               <molecule id="calculation.position.223">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.71474"
                           xFract="0.04026963"
                           y3="7.82448"
                           yFract="0.98622253"
                           z3="28.94969"
                           zFract="0.99822038"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.55606"
                           xFract="0.99297848"
                           y3="3.08088"
                           yFract="0.38832399"
                           z3="10.95161"
                           zFract="0.37762478"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.7819"
                           xFract="0.98337566"
                           y3="1.00322"
                           yFract="0.12644906"
                           z3="10.98637"
                           zFract="0.37882335"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.77648"
                           xFract="0.30704017"
                           y3="2.80498"
                           yFract="0.35354867"
                           z3="11.78077"
                           zFract="0.40621522"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.11006"
                           xFract="0.31575235"
                           y3="0.67764"
                           yFract="0.08541192"
                           z3="11.69299"
                           zFract="0.40318846"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15717"
                           xFract="0.64387278"
                           y3="2.38027"
                           yFract="0.30001686"
                           z3="12.58984"
                           zFract="0.43411294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.52797"
                           xFract="0.64326027"
                           y3="0.39099"
                           yFract="0.04928163"
                           z3="12.48537"
                           zFract="0.43051068"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.01945"
                           xFract="0.98222144"
                           y3="0.08086"
                           yFract="0.01019185"
                           z3="13.31398"
                           zFract="0.45908216"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.97154"
                           xFract="0.31652305"
                           y3="1.72509"
                           yFract="0.21743587"
                           z3="13.93036"
                           zFract="0.48033569"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.62094"
                           xFract="0.3317031"
                           y3="3.59464"
                           yFract="0.45307994"
                           z3="14.14246"
                           zFract="0.48764915"/>
                     <atom elementType="Cu"
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                           x3="6.47931"
                           xFract="0.66520881"
                           y3="1.33847"
                           yFract="0.16870505"
                           z3="14.75779"
                           zFract="0.50886648"/>
                     <atom elementType="Cu"
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                           x3="8.26863"
                           xFract="0.68384914"
                           y3="3.34507"
                           yFract="0.42162334"
                           z3="14.64792"
                           zFract="0.50507803"/>
                     <atom elementType="Cu"
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                           x3="0.9843"
                           xFract="0.02303227"
                           y3="0.9771"
                           yFract="0.12315681"
                           z3="15.41914"
                           zFract="0.53167063"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.62494"
                           xFract="0.01688896"
                           y3="3.04739"
                           yFract="0.3841028"
                           z3="15.55783"
                           zFract="0.53645283"/>
                     <atom elementType="Cu"
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                           x3="3.39233"
                           xFract="0.35520374"
                           y3="0.6321"
                           yFract="0.07967191"
                           z3="16.12689"
                           zFract="0.5560747"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.08999"
                           xFract="0.36484256"
                           y3="2.61571"
                           yFract="0.32969247"
                           z3="16.24311"
                           zFract="0.56008211"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.74529"
                           xFract="0.99421709"
                           y3="2.07561"
                           yFract="0.26161653"
                           z3="13.15747"
                           zFract="0.45368551"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.74365"
                           xFract="0.01245775"
                           y3="2.01198"
                           yFract="0.25359641"
                           z3="28.99215"
                           zFract="0.99968445"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.75925"
                           xFract="0.35261765"
                           y3="3.55662"
                           yFract="0.44828778"
                           z3="0.76792"
                           zFract="0.02647881"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.01745"
                           xFract="0.32693099"
                           y3="1.6781"
                           yFract="0.2115131"
                           z3="0.7946"
                           zFract="0.02739877"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.1526"
                           xFract="0.66592205"
                           y3="3.38075"
                           yFract="0.42612056"
                           z3="1.44591"
                           zFract="0.04985673"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.54297"
                           xFract="0.67952906"
                           y3="1.27442"
                           yFract="0.16063198"
                           z3="1.24859"
                           zFract="0.0430529"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.36069"
                           xFract="0.97151802"
                           y3="3.05443"
                           yFract="0.38499014"
                           z3="2.23534"
                           zFract="0.07707723"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.82817"
                           xFract="0.98165431"
                           y3="1.07696"
                           yFract="0.13574349"
                           z3="2.11687"
                           zFract="0.07299224"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.75863"
                           xFract="0.31028385"
                           y3="2.75095"
                           yFract="0.34673855"
                           z3="2.96417"
                           zFract="0.10220817"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.1356"
                           xFract="0.31618593"
                           y3="0.70462"
                           yFract="0.08881256"
                           z3="2.96699"
                           zFract="0.10230541"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.20421"
                           xFract="0.64844179"
                           y3="2.39257"
                           yFract="0.30156719"
                           z3="3.6730"
                           zFract="0.12664949"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.65055"
                           xFract="0.64627313"
                           y3="0.51124"
                           yFract="0.06443833"
                           z3="3.62076"
                           zFract="0.12484819"/>
                     <atom elementType="Cu"
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                           x3="9.52225"
                           xFract="0.96132717"
                           y3="2.12862"
                           yFract="0.26829808"
                           z3="4.51973"
                           zFract="0.15584577"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.9573"
                           xFract="0.97650937"
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                           yFract="0.00773779"
                           z3="4.43347"
                           zFract="0.15287142"/>
                     <atom elementType="Cu"
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                           xFract="0.31259255"
                           y3="1.88347"
                           yFract="0.23739859"
                           z3="5.16314"
                           zFract="0.17803132"/>
                     <atom elementType="Cu"
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                           xFract="0.31444676"
                           y3="3.83016"
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                     <atom elementType="Cu"
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                           z3="5.90998"
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                           z3="5.96808"
                           zFract="0.20578663"/>
                     <atom elementType="Cu"
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                           xFract="0.0000005"
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                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           xFract="0.00000048"
                           y3="2.97517"
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                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
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                     <atom elementType="Cu"
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                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
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                     <atom elementType="Cu"
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                           xFract="0.70943947"
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                           yFract="0.02606447"
                           z3="16.81839"
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                     <atom elementType="Cu"
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                           xFract="0.70098094"
                           y3="2.15677"
                           yFract="0.2718462"
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                     <atom elementType="Cu"
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                           xFract="0.0135399"
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                           yFract="0.49931259"
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                     <atom elementType="Cu"
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                           xFract="0.33333404"
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                           yFract="0.95833295"
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                     <atom elementType="Cu"
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                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           xFract="0.66666613"
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                           yFract="0.91666685"
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                     <atom elementType="Cu"
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                           xFract="0.66666738"
                           y3="5.28919"
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                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           xFract="0.98991143"
                           y3="6.97751"
                           yFract="0.87946772"
                           z3="11.00752"
                           zFract="0.37955262"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.06555"
                           xFract="0.98904393"
                           y3="4.96864"
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                           z3="11.1424"
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                     <atom elementType="Cu"
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                           x3="8.09028"
                           xFract="0.32716167"
                           y3="6.66399"
                           yFract="0.83995065"
                           z3="11.82585"
                           zFract="0.40776963"/>
                     <atom elementType="Cu"
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                           x3="6.38134"
                           xFract="0.31271757"
                           y3="4.71422"
                           yFract="0.59419539"
                           z3="11.81649"
                           zFract="0.40744689"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.65934"
                           xFract="0.67234389"
                           y3="6.38718"
                           yFract="0.80506063"
                           z3="12.58531"
                           zFract="0.43395674"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.95653"
                           xFract="0.66857693"
                           y3="4.33903"
                           yFract="0.54690524"
                           z3="12.44647"
                           zFract="0.42916936"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.38009"
                           xFract="0.99756207"
                           y3="4.04465"
                           yFract="0.50980064"
                           z3="13.36068"
                           zFract="0.46069243"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.27829"
                           xFract="0.33119398"
                           y3="5.62952"
                           yFract="0.70956274"
                           z3="14.0982"
                           zFract="0.48612302"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="9.04686"
                           xFract="0.34073566"
                           y3="7.70094"
                           yFract="0.97065115"
                           z3="13.89628"
                           zFract="0.47916057"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.82659"
                           xFract="0.67352101"
                           y3="5.3556"
                           yFract="0.67503698"
                           z3="14.70022"
                           zFract="0.50688139"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.4513"
                           xFract="0.6743151"
                           y3="7.33758"
                           yFract="0.92485209"
                           z3="14.72367"
                           zFract="0.50768998"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="4.15869"
                           xFract="0.01641327"
                           y3="4.93056"
                           yFract="0.62146358"
                           z3="15.7711"
                           zFract="0.54380663"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="5.86038"
                           xFract="0.03444008"
                           y3="6.83592"
                           yFract="0.86162126"
                           z3="15.6339"
                           zFract="0.53907581"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.62352"
                           xFract="0.35619629"
                           y3="4.57964"
                           yFract="0.5772325"
                           z3="16.35869"
                           zFract="0.56406745"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="8.20493"
                           xFract="0.34706409"
                           y3="6.60703"
                           yFract="0.83277123"
                           z3="16.34146"
                           zFract="0.56347334"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="5.02611"
                           xFract="0.01086114"
                           y3="6.04799"
                           yFract="0.76230804"
                           z3="13.37804"
                           zFract="0.46129103"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5;s2s3s5;s3;s4s5s7s8;s3;s5s8s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10;;s14s18;s14s18s19;s15s16s19s20;s6s7s10s13s17;s11;s2s4s5;s3s5s24;;;s27;s27;s27s28s29;s29;s29s30s31;s27s28;s28s33;s29s32s33;s30s33s34s35;s31s35;s32s35s36s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s27s28;;s2s4s50;s50;s4s6s50s51s52;s52;s6s52s53s54;s50s51s53;s2s4s8s10s51s56;s52s53s55;s2s51;s4s6s10s17s22s53s56s57s58;s22s55s58s60;s15s17s56s57s60;s56s58;s17s58s60s61s62s63;s58s63s64;s15s19s21;s62s66;s15s17s21s48s62s66s67;s62s64s67s68;s15s57s62s67;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s27s49;;s29s74s75;s75;s29s31s75s76s77;s77;s77s78s79;s75s76;s27s29s33s35s40s76s81;s77s78s80;s29s31s35s37s42s78s81s82s83;s79s80s83;s31s37s80s83s84s85;s40s42s81s82s84;s81s87;s42s72s73s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.224">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.70952"
                           xFract="0.03992042"
                           y3="7.82155"
                           yFract="0.98585322"
                           z3="28.94744"
                           zFract="0.9981428"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.55487"
                           xFract="0.99166385"
                           y3="3.09246"
                           yFract="0.38978357"
                           z3="10.94433"
                           zFract="0.37737376"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77647"
                           xFract="0.98363679"
                           y3="0.99398"
                           yFract="0.12528442"
                           z3="10.98508"
                           zFract="0.37877887"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.78315"
                           xFract="0.30700277"
                           y3="2.81352"
                           yFract="0.35462508"
                           z3="11.76801"
                           zFract="0.40577524"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.11735"
                           xFract="0.31775072"
                           y3="0.66675"
                           yFract="0.08403931"
                           z3="11.68558"
                           zFract="0.40293295"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16234"
                           xFract="0.64567388"
                           y3="2.36874"
                           yFract="0.29856358"
                           z3="12.58712"
                           zFract="0.43401915"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.52825"
                           xFract="0.6437718"
                           y3="0.38626"
                           yFract="0.04868545"
                           z3="12.4847"
                           zFract="0.43048758"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.0270"
                           xFract="0.98284125"
                           y3="0.08396"
                           yFract="0.01058259"
                           z3="13.31179"
                           zFract="0.45900665"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.97281"
                           xFract="0.3165488"
                           y3="1.72639"
                           yFract="0.21759973"
                           z3="13.93317"
                           zFract="0.48043258"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.62347"
                           xFract="0.33178262"
                           y3="3.59695"
                           yFract="0.4533711"
                           z3="14.13697"
                           zFract="0.48745985"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.4821"
                           xFract="0.66627937"
                           y3="1.33127"
                           yFract="0.16779754"
                           z3="14.75173"
                           zFract="0.50865752"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.27042"
                           xFract="0.68337141"
                           y3="3.3520"
                           yFract="0.42249682"
                           z3="14.64429"
                           zFract="0.50495286"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.98843"
                           xFract="0.02500844"
                           y3="0.96256"
                           yFract="0.12132415"
                           z3="15.42026"
                           zFract="0.53170925"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.63106"
                           xFract="0.01791097"
                           y3="3.04475"
                           yFract="0.38377005"
                           z3="15.55677"
                           zFract="0.53641628"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.40833"
                           xFract="0.35770201"
                           y3="0.62692"
                           yFract="0.07901901"
                           z3="16.12171"
                           zFract="0.55589609"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.10252"
                           xFract="0.36729345"
                           y3="2.60675"
                           yFract="0.32856312"
                           z3="16.24549"
                           zFract="0.56016418"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.75063"
                           xFract="0.99489169"
                           y3="2.07546"
                           yFract="0.26159763"
                           z3="13.14439"
                           zFract="0.45323449"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.74554"
                           xFract="0.01214262"
                           y3="2.01742"
                           yFract="0.25428208"
                           z3="28.99166"
                           zFract="0.99966756"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.75396"
                           xFract="0.35178991"
                           y3="3.55835"
                           yFract="0.44850583"
                           z3="0.76479"
                           zFract="0.02637089"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.01334"
                           xFract="0.32636393"
                           y3="1.67869"
                           yFract="0.21158747"
                           z3="0.80237"
                           zFract="0.02766669"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.15813"
                           xFract="0.66640533"
                           y3="3.38273"
                           yFract="0.42637013"
                           z3="1.44463"
                           zFract="0.04981259"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.54995"
                           xFract="0.68107573"
                           y3="1.26763"
                           yFract="0.15977615"
                           z3="1.24877"
                           zFract="0.0430591"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.35628"
                           xFract="0.97011933"
                           y3="3.0629"
                           yFract="0.38605773"
                           z3="2.23903"
                           zFract="0.07720447"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.82853"
                           xFract="0.9819922"
                           y3="1.07405"
                           yFract="0.1353767"
                           z3="2.10564"
                           zFract="0.07260502"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.75234"
                           xFract="0.30900288"
                           y3="2.75595"
                           yFract="0.34736877"
                           z3="2.96431"
                           zFract="0.102213"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.12834"
                           xFract="0.31405412"
                           y3="0.71687"
                           yFract="0.09035659"
                           z3="2.96733"
                           zFract="0.10231713"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.2052"
                           xFract="0.64802963"
                           y3="2.39787"
                           yFract="0.30223522"
                           z3="3.67202"
                           zFract="0.1266157"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.6476"
                           xFract="0.64585638"
                           y3="0.51176"
                           yFract="0.06450387"
                           z3="3.62028"
                           zFract="0.12483164"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.52914"
                           xFract="0.96158011"
                           y3="2.13455"
                           yFract="0.26904552"
                           z3="4.51192"
                           zFract="0.15557647"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.96408"
                           xFract="0.9769625"
                           y3="0.0652"
                           yFract="0.00821802"
                           z3="4.43717"
                           zFract="0.152999"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.0706"
                           xFract="0.31223286"
                           y3="1.88896"
                           yFract="0.23809057"
                           z3="5.16293"
                           zFract="0.17802408"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.67792"
                           xFract="0.31494702"
                           y3="3.8306"
                           yFract="0.4828211"
                           z3="5.23487"
                           zFract="0.18050466"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.42935"
                           xFract="0.64914503"
                           y3="1.43659"
                           yFract="0.18107241"
                           z3="5.90559"
                           zFract="0.2036319"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.09192"
                           xFract="0.65702768"
                           y3="3.39464"
                           yFract="0.4278713"
                           z3="5.97049"
                           zFract="0.20586973"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.9173"
                           xFract="0.7095126"
                           y3="0.21078"
                           yFract="0.02656739"
                           z3="16.82147"
                           zFract="0.58002466"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.4342"
                           xFract="0.70066694"
                           y3="2.15632"
                           yFract="0.27178948"
                           z3="16.80363"
                           zFract="0.57940952"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.34056"
                           xFract="0.0130403"
                           y3="3.96201"
                           yFract="0.49938443"
                           z3="0.04906"
                           zFract="0.00169165"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.71965"
                           xFract="0.98990712"
                           y3="6.98593"
                           yFract="0.880529"
                           z3="11.00334"
                           zFract="0.37940849"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.0657"
                           xFract="0.98947487"
                           y3="4.96455"
                           yFract="0.62574779"
                           z3="11.13446"
                           zFract="0.38392967"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.08285"
                           xFract="0.32589419"
                           y3="6.66746"
                           yFract="0.84038802"
                           z3="11.83261"
                           zFract="0.40800273"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.38818"
                           xFract="0.31329407"
                           y3="4.71688"
                           yFract="0.59453067"
                           z3="11.81595"
                           zFract="0.40742827"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.65408"
                           xFract="0.67118307"
                           y3="6.39225"
                           yFract="0.80569967"
                           z3="12.57447"
                           zFract="0.43358296"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.95213"
                           xFract="0.66772298"
                           y3="4.34211"
                           yFract="0.54729346"
                           z3="12.44601"
                           zFract="0.4291535"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.37236"
                           xFract="0.99615267"
                           y3="4.04916"
                           yFract="0.5103691"
                           z3="13.35006"
                           zFract="0.46032624"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.27829"
                           xFract="0.33081182"
                           y3="5.63331"
                           yFract="0.71004044"
                           z3="14.09154"
                           zFract="0.48589337"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="9.05162"
                           xFract="0.34262931"
                           y3="7.68799"
                           yFract="0.96901889"
                           z3="13.8919"
                           zFract="0.47900954"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.82824"
                           xFract="0.67318027"
                           y3="5.3610"
                           yFract="0.67571762"
                           z3="14.70238"
                           zFract="0.50695587"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5;s2s3s5;s3;s4s5s7s8;s3;s5s8s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10;;s14s18;s14s18s19;s15s16s19s20;s6s7s10s13s17;s11;s2s4s5;s3s5s24;;;s27;s27;s27s28s29;s29;s29s30s31;s27s28;s28s33;s29s32s33;s30s33s34s35;s31s35;s32s35s36s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s27s28;;s2s4s50;s50;s4s6s50s51s52;s52;s6s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s53s55;s2s51;s4s6s10s17s22s53s56s57s58;s22s55s58s60;s15s17s56s57s60;s56s58;s17s58s60s61s62s63;s58s63s64;s15s19s21;s62s66;s15s17s21s48s62s66s67;s62s64s67s68;s15s57s62s67;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s27s49;;s29s74s75;s75;s29s31s75s76s77;s77;s77s78s79;s75s76;s27s29s33s35s40s76s81;s77s78s80;s29s31s35s37s42s78s81s82s83;s79s80s83;s31s37s80s83s84s85;s40s42s81s82s84;s81s83s87;s42s72s73s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.225">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.70387"
                           xFract="0.03944854"
                           y3="7.81931"
                           yFract="0.98557088"
                           z3="28.94535"
                           zFract="0.99807073"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.55315"
                           xFract="0.99040982"
                           y3="3.10279"
                           yFract="0.39108559"
                           z3="10.93805"
                           zFract="0.37715721"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77196"
                           xFract="0.98397523"
                           y3="0.9851"
                           yFract="0.12416516"
                           z3="10.98471"
                           zFract="0.37876611"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.79011"
                           xFract="0.30713327"
                           y3="2.82075"
                           yFract="0.35553637"
                           z3="11.75576"
                           zFract="0.40535285"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12514"
                           xFract="0.31973422"
                           y3="0.65662"
                           yFract="0.08276249"
                           z3="11.6785"
                           zFract="0.40268883"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16793"
                           xFract="0.64750365"
                           y3="2.35744"
                           yFract="0.29713929"
                           z3="12.58401"
                           zFract="0.43391191"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.52946"
                           xFract="0.64431953"
                           y3="0.38231"
                           yFract="0.04818758"
                           z3="12.48423"
                           zFract="0.43047137"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.03517"
                           xFract="0.98353864"
                           y3="0.08705"
                           yFract="0.01097206"
                           z3="13.3092"
                           zFract="0.45891734"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.97475"
                           xFract="0.31666033"
                           y3="1.72766"
                           yFract="0.2177598"
                           z3="13.9361"
                           zFract="0.48053361"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.62641"
                           xFract="0.33182303"
                           y3="3.60015"
                           yFract="0.45377444"
                           z3="14.13089"
                           zFract="0.48725021"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.48547"
                           xFract="0.66743669"
                           y3="1.32392"
                           yFract="0.16687112"
                           z3="14.74513"
                           zFract="0.50842995"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.27188"
                           xFract="0.68288318"
                           y3="3.35863"
                           yFract="0.42333249"
                           z3="14.6415"
                           zFract="0.50485666"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.99255"
                           xFract="0.02695817"
                           y3="0.94827"
                           yFract="0.11952299"
                           z3="15.42149"
                           zFract="0.53175166"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.63652"
                           xFract="0.01888978"
                           y3="3.04173"
                           yFract="0.38338939"
                           z3="15.5559"
                           zFract="0.53638628"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.42397"
                           xFract="0.36010137"
                           y3="0.62228"
                           yFract="0.07843416"
                           z3="16.1169"
                           zFract="0.55573024"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.11386"
                           xFract="0.36960948"
                           y3="2.59767"
                           yFract="0.32741865"
                           z3="16.24847"
                           zFract="0.56026693"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.75554"
                           xFract="0.99554545"
                           y3="2.07499"
                           yFract="0.26153839"
                           z3="13.1315"
                           zFract="0.45279003"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.74691"
                           xFract="0.01175822"
                           y3="2.02291"
                           yFract="0.25497406"
                           z3="28.99146"
                           zFract="0.99966066"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.74856"
                           xFract="0.3508901"
                           y3="3.56066"
                           yFract="0.44879699"
                           z3="0.76183"
                           zFract="0.02626882"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.01004"
                           xFract="0.3258616"
                           y3="1.67963"
                           yFract="0.21170595"
                           z3="0.81015"
                           zFract="0.02793495"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.16276"
                           xFract="0.66676738"
                           y3="3.38481"
                           yFract="0.4266323"
                           z3="1.44284"
                           zFract="0.04975087"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.55652"
                           xFract="0.68248203"
                           y3="1.26173"
                           yFract="0.15903249"
                           z3="1.2489"
                           zFract="0.04306358"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.35322"
                           xFract="0.9689045"
                           y3="3.0712"
                           yFract="0.38710389"
                           z3="2.24262"
                           zFract="0.07732825"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.82902"
                           xFract="0.98233707"
                           y3="1.07123"
                           yFract="0.13502126"
                           z3="2.09519"
                           zFract="0.07224469"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.74632"
                           xFract="0.30772098"
                           y3="2.76129"
                           yFract="0.34804184"
                           z3="2.96433"
                           zFract="0.10221369"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.12161"
                           xFract="0.31195348"
                           y3="0.72946"
                           yFract="0.09194348"
                           z3="2.96854"
                           zFract="0.10235886"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.20615"
                           xFract="0.64758127"
                           y3="2.40348"
                           yFract="0.30294232"
                           z3="3.67076"
                           zFract="0.12657225"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.64414"
                           xFract="0.645419"
                           y3="0.51186"
                           yFract="0.06451647"
                           z3="3.61978"
                           zFract="0.1248144"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.53681"
                           xFract="0.96199996"
                           y3="2.13978"
                           yFract="0.26970473"
                           z3="4.50336"
                           zFract="0.15528131"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.97128"
                           xFract="0.97744027"
                           y3="0.06928"
                           yFract="0.00873227"
                           z3="4.44074"
                           zFract="0.15312209"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.07162"
                           xFract="0.3118839"
                           y3="1.89367"
                           yFract="0.23868423"
                           z3="5.16246"
                           zFract="0.17800787"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.68198"
                           xFract="0.31547362"
                           y3="3.83035"
                           yFract="0.48278959"
                           z3="5.23937"
                           zFract="0.18065982"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.43266"
                           xFract="0.64997428"
                           y3="1.43242"
                           yFract="0.18054681"
                           z3="5.9012"
                           zFract="0.20348052"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.08377"
                           xFract="0.65620168"
                           y3="3.39285"
                           yFract="0.42764568"
                           z3="5.97259"
                           zFract="0.20594214"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.92027"
                           xFract="0.70946798"
                           y3="0.21486"
                           yFract="0.02708164"
                           z3="16.82513"
                           zFract="0.58015087"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.43193"
                           xFract="0.70035636"
                           y3="2.15662"
                           yFract="0.27182729"
                           z3="16.79995"
                           zFract="0.57928263"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.33715"
                           xFract="0.0125496"
                           y3="3.9627"
                           yFract="0.4994714"
                           z3="0.04199"
                           zFract="0.00144787"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.72647"
                           xFract="0.98994672"
                           y3="6.99389"
                           yFract="0.8815323"
                           z3="10.99996"
                           zFract="0.37929195"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.0665"
                           xFract="0.98988121"
                           y3="4.9615"
                           yFract="0.62536336"
                           z3="11.12614"
                           zFract="0.38364279"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.07514"
                           xFract="0.32463449"
                           y3="6.67051"
                           yFract="0.84077245"
                           z3="11.8393"
                           zFract="0.40823341"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.39566"
                           xFract="0.31397783"
                           y3="4.71926"
                           yFract="0.59483065"
                           z3="11.81555"
                           zFract="0.40741448"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.64809"
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                     <bond atomRefs2="a71 a91" order="S"/>
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                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
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                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5;s2s3s5;s3;s4s5s7s8;s3;s5s8s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10;;s14s18;s14s18s19;s15s16s19s20;s6s7s10s13s17;s11;s2s4s5;s3s5s24;;;s27;s27;s27s28s29;s29;s29s30s31;s27s28;s28s33;s29s32s33;s30s33s34s35;s31s35;s35s36s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s27s28;;s2s4s50;s50;s4s6s50s51s52;s52;s6s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s6s10s17s22s53s56s57s58;s22s55s58s60;s15s17s56s57s60;s56s58;s17s58s60s61s62s63;s58s63s64;s15s19s21;s62s66;s15s17s21s48s62s66s67;s62s64s67s68;s15s57s62s67;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s27s49;;s29s74s75;s75;s29s31s75s76s77;s77;s77s78s79;s75s76;s27s29s33s35s40s76s81;s78s80;s29s31s35s37s42s78s81s82s83;s79s80s83;s31s37s80s83s84s85;s40s42s81s82s84;s81s83s87;s42s72s73s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.226">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.69783"
                           xFract="0.03885387"
                           y3="7.81781"
                           yFract="0.98538182"
                           z3="28.94334"
                           zFract="0.99800143"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.55091"
                           xFract="0.98923072"
                           y3="3.11174"
                           yFract="0.39221368"
                           z3="10.93284"
                           zFract="0.37697757"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.76847"
                           xFract="0.98439124"
                           y3="0.9767"
                           yFract="0.1231064"
                           z3="10.98524"
                           zFract="0.37878438"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.7973"
                           xFract="0.30743133"
                           y3="2.8266"
                           yFract="0.35627372"
                           z3="11.74417"
                           zFract="0.40495321"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13335"
                           xFract="0.32168286"
                           y3="0.64735"
                           yFract="0.08159407"
                           z3="11.67182"
                           zFract="0.40245849"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17389"
                           xFract="0.64934686"
                           y3="2.34646"
                           yFract="0.29575534"
                           z3="12.58054"
                           zFract="0.43379226"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.53161"
                           xFract="0.64489864"
                           y3="0.3792"
                           yFract="0.04779558"
                           z3="12.48396"
                           zFract="0.43046206"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.04389"
                           xFract="0.98431202"
                           y3="0.09006"
                           yFract="0.01135145"
                           z3="13.30625"
                           zFract="0.45881562"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.97736"
                           xFract="0.31685762"
                           y3="1.7289"
                           yFract="0.2179161"
                           z3="13.93906"
                           zFract="0.48063568"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.62975"
                           xFract="0.33182915"
                           y3="3.60418"
                           yFract="0.45428239"
                           z3="14.12423"
                           zFract="0.48702056"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.48945"
                           xFract="0.66867842"
                           y3="1.31648"
                           yFract="0.16593336"
                           z3="14.73803"
                           zFract="0.50818513"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.27305"
                           xFract="0.68239746"
                           y3="3.36488"
                           yFract="0.42412026"
                           z3="14.63953"
                           zFract="0.50478873"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.99666"
                           xFract="0.02886936"
                           y3="0.93435"
                           yFract="0.11776847"
                           z3="15.42279"
                           zFract="0.53179648"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.64135"
                           xFract="0.01982507"
                           y3="3.03837"
                           yFract="0.38296589"
                           z3="15.5552"
                           zFract="0.53636214"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.43919"
                           xFract="0.36239441"
                           y3="0.61818"
                           yFract="0.07791739"
                           z3="16.11247"
                           zFract="0.55557748"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.12396"
                           xFract="0.37177338"
                           y3="2.58858"
                           yFract="0.32627292"
                           z3="16.25195"
                           zFract="0.56038692"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.76002"
                           xFract="0.99617837"
                           y3="2.0742"
                           yFract="0.26143881"
                           z3="13.11886"
                           zFract="0.45235419"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.74774"
                           xFract="0.01130311"
                           y3="2.02844"
                           yFract="0.25567108"
                           z3="28.99154"
                           zFract="0.99966342"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.74309"
                           xFract="0.3499272"
                           y3="3.56351"
                           yFract="0.44915622"
                           z3="0.75904"
                           zFract="0.02617262"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.00759"
                           xFract="0.32542392"
                           y3="1.68097"
                           yFract="0.21187484"
                           z3="0.81789"
                           zFract="0.02820184"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.16638"
                           xFract="0.66699462"
                           y3="3.38699"
                           yFract="0.42690707"
                           z3="1.4405"
                           zFract="0.04967019"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.5626"
                           xFract="0.68372496"
                           y3="1.25685"
                           yFract="0.1584174"
                           z3="1.24894"
                           zFract="0.04306496"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.35156"
                           xFract="0.96788476"
                           y3="3.07928"
                           yFract="0.38812232"
                           z3="2.24609"
                           zFract="0.0774479"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.82963"
                           xFract="0.98267961"
                           y3="1.06858"
                           yFract="0.13468725"
                           z3="2.0856"
                           zFract="0.07191401"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.74064"
                           xFract="0.30644678"
                           y3="2.76697"
                           yFract="0.34875776"
                           z3="2.96424"
                           zFract="0.10221059"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.11543"
                           xFract="0.30989153"
                           y3="0.74234"
                           yFract="0.09356691"
                           z3="2.97064"
                           zFract="0.10243127"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.20703"
                           xFract="0.64710309"
                           y3="2.4093"
                           yFract="0.30367589"
                           z3="3.66922"
                           zFract="0.12651915"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.64023"
                           xFract="0.64496638"
                           y3="0.51156"
                           yFract="0.06447866"
                           z3="3.61923"
                           zFract="0.12479543"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.5452"
                           xFract="0.96258033"
                           y3="2.1443"
                           yFract="0.27027444"
                           z3="4.49414"
                           zFract="0.15496339"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.97883"
                           xFract="0.97793606"
                           y3="0.07361"
                           yFract="0.00927804"
                           z3="4.4441"
                           zFract="0.15323795"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.0721"
                           xFract="0.31154992"
                           y3="1.89757"
                           yFract="0.2391758"
                           z3="5.16176"
                           zFract="0.17798374"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.6857"
                           xFract="0.31602781"
                           y3="3.82941"
                           yFract="0.48267111"
                           z3="5.24286"
                           zFract="0.18078016"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.43611"
                           xFract="0.65086116"
                           y3="1.42785"
                           yFract="0.17997079"
                           z3="5.89683"
                           zFract="0.20332984"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.07549"
                           xFract="0.65536466"
                           y3="3.39101"
                           yFract="0.42741376"
                           z3="5.97432"
                           zFract="0.20600179"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.92242"
                           xFract="0.70931706"
                           y3="0.21899"
                           yFract="0.0276022"
                           z3="16.82933"
                           zFract="0.58029569"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.4304"
                           xFract="0.70006657"
                           y3="2.15762"
                           yFract="0.27195334"
                           z3="16.79644"
                           zFract="0.5791616"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.33395"
                           xFract="0.01207173"
                           y3="3.96352"
                           yFract="0.49957476"
                           z3="0.03547"
                           zFract="0.00122305"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
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                     <bond atomRefs2="a76 a81" order="S"/>
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                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5;s2s3s5;s3;s4s5s7s8;s3;s5s8s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10;;s14s18;s14s18s19;s15s16s19s20;s6s7s10s13s17;s11;s2s4s5;s3s5s24;;;s27;s27;s27s28s29;s29;s29s30s31;s27s28;s28s33;s29s32s33;s30s33s34s35;s31s35;s35s36s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s27s28;;s2s4s50;s50;s4s6s50s51s52;s52;s6s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s6s10s17s22s53s56s57s58;s22s55s58s60;s15s17s56s57s60;s56s58;s17s58s60s61s62s63;s58s63s64;s15s19s21;s62s66;s15s17s21s48s62s66s67;s62s64s67s68;s15s57s62s67;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s27s49;;s29s74s75;s75;s29s31s75s76s77;s77;s77s78s79;s75s76;s27s29s33s35s40s76s81;s78s80;s29s31s35s37s42s78s81s82;s79s80s83;s31s37s80s83s84s85;s40s42s81s82s84;s81s83s87;s42s72s73s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.227">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.69144"
                           xFract="0.03813531"
                           y3="7.81711"
                           yFract="0.98529359"
                           z3="28.94135"
                           zFract="0.99793281"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.54817"
                           xFract="0.98814112"
                           y3="3.11919"
                           yFract="0.3931527"
                           z3="10.92875"
                           zFract="0.37683654"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.76607"
                           xFract="0.98488438"
                           y3="0.96887"
                           yFract="0.12211948"
                           z3="10.98662"
                           zFract="0.37883197"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.80467"
                           xFract="0.30789682"
                           y3="2.83101"
                           yFract="0.35682957"
                           z3="11.73333"
                           zFract="0.40457943"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14191"
                           xFract="0.32358095"
                           y3="0.63901"
                           yFract="0.08054287"
                           z3="11.66561"
                           zFract="0.40224436"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18019"
                           xFract="0.65119272"
                           y3="2.33587"
                           yFract="0.29442054"
                           z3="12.57672"
                           zFract="0.43366054"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.5347"
                           xFract="0.64550712"
                           y3="0.37695"
                           yFract="0.04751199"
                           z3="12.48386"
                           zFract="0.43045862"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.05311"
                           xFract="0.98516227"
                           y3="0.09292"
                           yFract="0.01171193"
                           z3="13.30296"
                           zFract="0.45870218"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.9806"
                           xFract="0.31713674"
                           y3="1.7301"
                           yFract="0.21806735"
                           z3="13.94195"
                           zFract="0.48073533"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.63344"
                           xFract="0.33180589"
                           y3="3.60893"
                           yFract="0.4548811"
                           z3="14.11705"
                           zFract="0.48677299"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.49401"
                           xFract="0.66999076"
                           y3="1.30905"
                           yFract="0.16499686"
                           z3="14.73048"
                           zFract="0.5079248"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.27395"
                           xFract="0.68192376"
                           y3="3.37068"
                           yFract="0.42485131"
                           z3="14.63832"
                           zFract="0.50474701"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.00074"
                           xFract="0.03072844"
                           y3="0.92091"
                           yFract="0.11607445"
                           z3="15.42413"
                           zFract="0.53184269"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.64559"
                           xFract="0.02071674"
                           y3="3.03472"
                           yFract="0.38250583"
                           z3="15.55462"
                           zFract="0.53634214"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.45392"
                           xFract="0.36457148"
                           y3="0.61463"
                           yFract="0.07746993"
                           z3="16.10842"
                           zFract="0.55543784"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.13276"
                           xFract="0.37377169"
                           y3="2.57954"
                           yFract="0.32513349"
                           z3="16.25584"
                           zFract="0.56052106"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.76409"
                           xFract="0.99679192"
                           y3="2.0731"
                           yFract="0.26130017"
                           z3="13.10654"
                           zFract="0.45192938"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.74804"
                           xFract="0.01077851"
                           y3="2.03401"
                           yFract="0.25637314"
                           z3="28.99189"
                           zFract="0.99967549"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.7376"
                           xFract="0.34891342"
                           y3="3.56684"
                           yFract="0.44957594"
                           z3="0.75646"
                           zFract="0.02608366"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.00598"
                           xFract="0.32504661"
                           y3="1.68274"
                           yFract="0.21209794"
                           z3="0.82557"
                           zFract="0.02846665"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.16896"
                           xFract="0.66708334"
                           y3="3.38927"
                           yFract="0.42719445"
                           z3="1.43759"
                           zFract="0.04956984"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.56814"
                           xFract="0.68478423"
                           y3="1.25313"
                           yFract="0.15794852"
                           z3="1.24886"
                           zFract="0.04306221"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.3513"
                           xFract="0.96706311"
                           y3="3.08711"
                           yFract="0.38910924"
                           z3="2.24938"
                           zFract="0.07756135"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.83037"
                           xFract="0.98300897"
                           y3="1.06622"
                           yFract="0.13438978"
                           z3="2.07692"
                           zFract="0.07161472"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.73533"
                           xFract="0.30518499"
                           y3="2.77298"
                           yFract="0.34951528"
                           z3="2.96405"
                           zFract="0.10220403"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.1098"
                           xFract="0.30787833"
                           y3="0.75541"
                           yFract="0.0952143"
                           z3="2.97362"
                           zFract="0.10253402"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.20781"
                           xFract="0.64659844"
                           y3="2.41526"
                           yFract="0.30442711"
                           z3="3.6674"
                           zFract="0.12645639"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.63595"
                           xFract="0.64450537"
                           y3="0.51089"
                           yFract="0.06439421"
                           z3="3.61861"
                           zFract="0.12477406"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.5542"
                           xFract="0.96330862"
                           y3="2.1481"
                           yFract="0.27075341"
                           z3="4.48438"
                           zFract="0.15462685"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.9867"
                           xFract="0.97844514"
                           y3="0.0782"
                           yFract="0.00985658"
                           z3="4.44717"
                           zFract="0.15334381"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.07207"
                           xFract="0.31123766"
                           y3="1.90063"
                           yFract="0.23956149"
                           z3="5.16084"
                           zFract="0.17795202"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.68907"
                           xFract="0.31660231"
                           y3="3.82784"
                           yFract="0.48247322"
                           z3="5.24533"
                           zFract="0.18086533"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.43964"
                           xFract="0.65179825"
                           y3="1.42288"
                           yFract="0.17934435"
                           z3="5.89254"
                           zFract="0.20318192"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.06722"
                           xFract="0.65453392"
                           y3="3.38912"
                           yFract="0.42717554"
                           z3="5.97565"
                           zFract="0.20604765"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
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                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
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                     <bond atomRefs2="a82 a87" order="S"/>
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                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.228">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.68474"
                           xFract="0.03729679"
                           y3="7.81722"
                           yFract="0.98530745"
                           z3="28.93931"
                           zFract="0.99786247"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.54496"
                           xFract="0.98715179"
                           y3="3.12507"
                           yFract="0.39389384"
                           z3="10.92581"
                           zFract="0.37673516"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.76483"
                           xFract="0.9854512"
                           y3="0.96173"
                           yFract="0.12121953"
                           z3="10.98881"
                           zFract="0.37890748"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.81216"
                           xFract="0.30852536"
                           y3="2.83395"
                           yFract="0.35720014"
                           z3="11.72336"
                           zFract="0.40423565"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.15075"
                           xFract="0.32541279"
                           y3="0.63167"
                           yFract="0.07961771"
                           z3="11.65995"
                           zFract="0.4020492"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1868"
                           xFract="0.65302948"
                           y3="2.32575"
                           yFract="0.29314498"
                           z3="12.57258"
                           zFract="0.43351779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.53871"
                           xFract="0.64614452"
                           y3="0.37554"
                           yFract="0.04733426"
                           z3="12.48394"
                           zFract="0.43046137"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.06275"
                           xFract="0.98608859"
                           y3="0.09554"
                           yFract="0.01204217"
                           z3="13.29938"
                           zFract="0.45857873"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.98443"
                           xFract="0.31749277"
                           y3="1.73126"
                           yFract="0.21821356"
                           z3="13.94472"
                           zFract="0.48083084"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.63748"
                           xFract="0.3317593"
                           y3="3.61434"
                           yFract="0.45556299"
                           z3="14.10936"
                           zFract="0.48650783"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.49916"
                           xFract="0.67136891"
                           y3="1.30169"
                           yFract="0.16406918"
                           z3="14.72257"
                           zFract="0.50765205"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.27461"
                           xFract="0.68147387"
                           y3="3.37595"
                           yFract="0.42551555"
                           z3="14.63784"
                           zFract="0.50473046"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.00481"
                           xFract="0.0325268"
                           y3="0.90806"
                           yFract="0.11445479"
                           z3="15.4255"
                           zFract="0.53188993"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.64927"
                           xFract="0.02156749"
                           y3="3.03079"
                           yFract="0.38201048"
                           z3="15.55415"
                           zFract="0.53632593"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.46812"
                           xFract="0.36662965"
                           y3="0.61161"
                           yFract="0.07708928"
                           z3="16.10474"
                           zFract="0.55531095"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.14022"
                           xFract="0.3755894"
                           y3="2.57065"
                           yFract="0.32401296"
                           z3="16.26003"
                           zFract="0.56066553"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.76775"
                           xFract="0.99738811"
                           y3="2.07167"
                           yFract="0.26111992"
                           z3="13.09459"
                           zFract="0.45151733"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.7478"
                           xFract="0.0101842"
                           y3="2.03961"
                           yFract="0.25707898"
                           z3="28.99248"
                           zFract="0.99969583"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.73212"
                           xFract="0.34785651"
                           y3="3.57061"
                           yFract="0.45005112"
                           z3="0.75409"
                           zFract="0.02600194"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.00521"
                           xFract="0.32472767"
                           y3="1.68496"
                           yFract="0.21237776"
                           z3="0.83313"
                           zFract="0.02872733"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.17045"
                           xFract="0.66702837"
                           y3="3.39164"
                           yFract="0.42749317"
                           z3="1.43408"
                           zFract="0.04944882"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.57305"
                           xFract="0.68564067"
                           y3="1.25065"
                           yFract="0.15763593"
                           z3="1.24864"
                           zFract="0.04305462"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.35243"
                           xFract="0.96643935"
                           y3="3.09468"
                           yFract="0.39006338"
                           z3="2.25246"
                           zFract="0.07766755"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.83124"
                           xFract="0.98331606"
                           y3="1.06424"
                           yFract="0.13414022"
                           z3="2.06923"
                           zFract="0.07134956"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.73044"
                           xFract="0.30394382"
                           y3="2.7793"
                           yFract="0.35031188"
                           z3="2.96378"
                           zFract="0.10219472"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.10474"
                           xFract="0.30592242"
                           y3="0.76861"
                           yFract="0.09687807"
                           z3="2.97745"
                           zFract="0.10266608"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.20845"
                           xFract="0.64607247"
                           y3="2.42126"
                           yFract="0.30518337"
                           z3="3.6653"
                           zFract="0.12638398"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.63134"
                           xFract="0.6440389"
                           y3="0.50987"
                           yFract="0.06426565"
                           z3="3.61792"
                           zFract="0.12475026"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.56373"
                           xFract="0.96417195"
                           y3="2.15121"
                           yFract="0.2711454"
                           z3="4.47419"
                           zFract="0.15427549"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.99483"
                           xFract="0.97896012"
                           y3="0.08305"
                           yFract="0.01046789"
                           z3="4.44987"
                           zFract="0.15343691"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.07155"
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                     <bond atomRefs2="a83 a90" order="S"/>
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                     <bond atomRefs2="a85 a86" order="S"/>
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                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
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                     <bond atomRefs2="a87 a92" order="S"/>
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                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.229">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.67776"
                           xFract="0.03633698"
                           y3="7.81819"
                           yFract="0.98542972"
                           z3="28.93715"
                           zFract="0.99778799"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.54132"
                           xFract="0.9862717"
                           y3="3.12934"
                           yFract="0.39443204"
                           z3="10.92405"
                           zFract="0.37667448"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.76482"
                           xFract="0.98609329"
                           y3="0.95535"
                           yFract="0.12041537"
                           z3="10.99175"
                           zFract="0.37900886"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.81972"
                           xFract="0.30930976"
                           y3="2.83543"
                           yFract="0.35738668"
                           z3="11.71433"
                           zFract="0.40392429"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.15982"
                           xFract="0.32716816"
                           y3="0.62537"
                           yFract="0.07882364"
                           z3="11.6549"
                           zFract="0.40187507"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19371"
                           xFract="0.65484884"
                           y3="2.31617"
                           yFract="0.29193749"
                           z3="12.56815"
                           zFract="0.43336504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.54359"
                           xFract="0.64680466"
                           y3="0.37497"
                           yFract="0.04726242"
                           z3="12.48416"
                           zFract="0.43046896"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.07277"
                           xFract="0.98709209"
                           y3="0.09786"
                           yFract="0.01233459"
                           z3="13.29555"
                           zFract="0.45844667"/>
                     <atom elementType="Cu"
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                           x3="3.98885"
                           xFract="0.31792569"
                           y3="1.73238"
                           yFract="0.21835473"
                           z3="13.9473"
                           zFract="0.4809198"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.64183"
                           xFract="0.33169654"
                           y3="3.62029"
                           yFract="0.45631295"
                           z3="14.10123"
                           zFract="0.48622749"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.50489"
                           xFract="0.67280356"
                           y3="1.29448"
                           yFract="0.16316041"
                           z3="14.71436"
                           zFract="0.50736896"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.27504"
                           xFract="0.68105406"
                           y3="3.38064"
                           yFract="0.4261067"
                           z3="14.63802"
                           zFract="0.50473666"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.00885"
                           xFract="0.03425087"
                           y3="0.89591"
                           yFract="0.11292337"
                           z3="15.42687"
                           zFract="0.53193717"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.65243"
                           xFract="0.02237519"
                           y3="3.02665"
                           yFract="0.38148866"
                           z3="15.55376"
                           zFract="0.53631249"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.48176"
                           xFract="0.36856522"
                           y3="0.60912"
                           yFract="0.07677544"
                           z3="16.10143"
                           zFract="0.55519681"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.14633"
                           xFract="0.3772192"
                           y3="2.56197"
                           yFract="0.32291891"
                           z3="16.26443"
                           zFract="0.56081725"/>
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                           x3="9.77104"
                           xFract="0.99796785"
                           y3="2.06995"
                           yFract="0.26090313"
                           z3="13.08305"
                           zFract="0.45111941"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.74703"
                           xFract="0.0095204"
                           y3="2.04525"
                           yFract="0.25778986"
                           z3="28.9933"
                           zFract="0.99972411"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.72668"
                           xFract="0.3467632"
                           y3="3.57479"
                           yFract="0.45057798"
                           z3="0.75194"
                           zFract="0.0259278"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.00526"
                           xFract="0.32446058"
                           y3="1.68767"
                           yFract="0.21271933"
                           z3="0.84055"
                           zFract="0.02898318"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.17085"
                           xFract="0.66683073"
                           y3="3.39409"
                           yFract="0.42780198"
                           z3="1.42997"
                           zFract="0.0493071"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.57731"
                           xFract="0.6862797"
                           y3="1.24953"
                           yFract="0.15749476"
                           z3="1.24825"
                           zFract="0.04304117"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.35493"
                           xFract="0.96601502"
                           y3="3.10195"
                           yFract="0.39097972"
                           z3="2.25528"
                           zFract="0.07776479"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.83223"
                           xFract="0.98359058"
                           y3="1.06273"
                           yFract="0.13394989"
                           z3="2.06258"
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                     <bond atomRefs2="a95 a96" order="S"/>
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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               <molecule id="calculation.position.230">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.67057"
                           xFract="0.0352635"
                           y3="7.82003"
                           yFract="0.98566164"
                           z3="28.93482"
                           zFract="0.99770765"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                           x3="10.53731"
                           xFract="0.98551027"
                           y3="3.13198"
                           yFract="0.39476479"
                           z3="10.92346"
                           zFract="0.37665413"/>
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                           x3="8.76607"
                           xFract="0.9868073"
                           y3="0.9498"
                           yFract="0.11971584"
                           z3="10.99537"
                           zFract="0.37913368"/>
                     <atom elementType="Cu"
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                           xFract="0.3102416"
                           y3="2.83546"
                           yFract="0.35739046"
                           z3="11.70633"
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                     <atom elementType="Cu"
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                           xFract="0.32883192"
                           y3="0.62015"
                           yFract="0.07816569"
                           z3="11.65053"
                           zFract="0.40172439"/>
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                           y3="2.30722"
                           yFract="0.2908094"
                           z3="12.56346"
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                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
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                           y3="0.37519"
                           yFract="0.04729015"
                           z3="12.48453"
                           zFract="0.43048172"/>
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                           y3="0.09981"
                           yFract="0.01258037"
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                           y3="1.73344"
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                           z3="13.94962"
                           zFract="0.4809998"/>
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                           x3="5.64649"
                           xFract="0.33162468"
                           y3="3.62671"
                           yFract="0.45712215"
                           z3="14.09267"
                           zFract="0.48593233"/>
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                           y3="1.2875"
                           yFract="0.16228063"
                           z3="14.70596"
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                           xFract="0.68067409"
                           y3="3.38469"
                           yFract="0.42661717"
                           z3="14.63882"
                           zFract="0.50476425"/>
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                           x3="1.01284"
                           xFract="0.03588607"
                           y3="0.88458"
                           yFract="0.1114953"
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                           xFract="0.02314379"
                           y3="3.02231"
                           yFract="0.38094164"
                           z3="15.55341"
                           zFract="0.53630042"/>
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                           y3="0.60715"
                           yFract="0.07652713"
                           z3="16.09849"
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                           xFract="0.37865282"
                           y3="2.55357"
                           yFract="0.32186014"
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                           yFract="0.26064726"
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           yFract="0.29166649"
                           z3="8.13106"
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                           xFract="0.66666692"
                           y3="0.33057"
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                           z3="8.13106"
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="4.00525"
                           xFract="0.31964954"
                           y3="1.73537"
                           yFract="0.21873159"
                           z3="13.9533"
                           zFract="0.48112669"/>
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                           xFract="0.33147904"
                           y3="3.64061"
                           yFract="0.45887415"
                           z3="14.07444"
                           zFract="0.48530374"/>
                     <atom elementType="Cu"
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                           x3="6.52536"
                           xFract="0.67735025"
                           y3="1.27446"
                           yFract="0.16063702"
                           z3="14.68897"
                           zFract="0.50649348"/>
                     <atom elementType="Cu"
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                           x3="8.27515"
                           xFract="0.68005628"
                           y3="3.39067"
                           yFract="0.42737091"
                           z3="14.64201"
                           zFract="0.50487424"/>
                     <atom elementType="Cu"
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                           xFract="0.03884655"
                           y3="0.86481"
                           yFract="0.10900342"
                           z3="15.43073"
                           zFract="0.53207026"/>
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                           x3="2.65918"
                           xFract="0.02457006"
                           y3="3.01315"
                           yFract="0.37978708"
                           z3="15.55271"
                           zFract="0.53627628"/>
                     <atom elementType="Cu"
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                           xFract="0.37360935"
                           y3="0.60462"
                           yFract="0.07620824"
                           z3="16.09364"
                           zFract="0.5549282"/>
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                           x3="5.15656"
                           xFract="0.38091571"
                           y3="2.53784"
                           yFract="0.31987748"
                           z3="16.27784"
                           zFract="0.56127964"/>
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                           xFract="0.99962958"
                           y3="2.06306"
                           yFract="0.26003469"
                           z3="13.05154"
                           zFract="0.45003291"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
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                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           x3="1.74169"
                           xFract="0.0071417"
                           y3="2.0623"
                           yFract="0.2599389"
                           z3="28.99708"
                           zFract="0.99985445"/>
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                           x3="5.71082"
                           xFract="0.34332429"
                           y3="3.58947"
                           yFract="0.4524283"
                           z3="0.74677"
                           zFract="0.02574953"/>
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                           id="a28"
                           x3="4.00996"
                           xFract="0.32392175"
                           y3="1.69877"
                           yFract="0.21411841"
                           z3="0.86162"
                           zFract="0.0297097"/>
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                           xFract="0.6654165"
                           y3="3.40182"
                           yFract="0.42877629"
                           z3="1.41417"
                           zFract="0.04876229"/>
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                           xFract="0.68678668"
                           y3="1.25479"
                           yFract="0.15815775"
                           z3="1.24602"
                           zFract="0.04296428"/>
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                           xFract="0.96584238"
                           y3="3.12207"
                           yFract="0.39351571"
                           z3="2.26167"
                           zFract="0.07798512"/>
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                           xFract="0.98414074"
                           y3="1.06183"
                           yFract="0.13383646"
                           z3="2.04914"
                           zFract="0.07065683"/>
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                           xFract="0.2993263"
                           y3="2.80742"
                           yFract="0.35385621"
                           z3="2.96213"
                           zFract="0.10213783"/>
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                           xFract="0.29880753"
                           y3="0.82135"
                           yFract="0.10352559"
                           z3="3.00003"
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                           xFract="0.64390622"
                           y3="2.44387"
                           yFract="0.3080332"
                           z3="3.65413"
                           zFract="0.12599883"/>
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                           xFract="0.64225974"
                           y3="0.50275"
                           yFract="0.06336822"
                           z3="3.61406"
                           zFract="0.12461717"/>
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                           xFract="0.96871986"
                           y3="2.15702"
                           yFract="0.27187771"
                           z3="4.43144"
                           zFract="0.15280142"/>
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                           xFract="0.98101236"
                           y3="0.10489"
                           yFract="0.01322067"
                           z3="4.45577"
                           zFract="0.15364035"/>
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                           xFract="0.3101459"
                           y3="1.90308"
                           yFract="0.2398703"
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                           zFract="0.17771168"/>
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                           xFract="0.31964901"
                           y3="3.81133"
                           yFract="0.48039224"
                           z3="5.24236"
                           zFract="0.18076292"/>
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                           xFract="0.65695299"
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                           yFract="0.17560087"
                           z3="5.87302"
                           zFract="0.20250884"/>
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                           xFract="0.65095578"
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                           yFract="0.42588864"
                           z3="5.97517"
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                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
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                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
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                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
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                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
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                           xFract="0.70676411"
                           y3="0.24252"
                           yFract="0.030568"
                           z3="16.86302"
                           zFract="0.58145736"/>
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                           xFract="0.69936673"
                           y3="2.17671"
                           yFract="0.2743595"
                           z3="16.77783"
                           zFract="0.5785199"/>
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                           x3="3.31997"
                           xFract="0.00959504"
                           y3="3.97096"
                           yFract="0.50051252"
                           z3="0.0080"
                           zFract="0.00027585"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
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                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                           xFract="0.99134196"
                           y3="7.0287"
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                           xFract="0.99177589"
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                           yFract="0.62693764"
                           z3="11.06008"
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                           xFract="0.31669885"
                           y3="6.67984"
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                           z3="11.87693"
                           zFract="0.40953093"/>
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                           xFract="0.32121439"
                           y3="4.72731"
                           yFract="0.5958453"
                           z3="11.81561"
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                           xFract="0.66313512"
                           y3="6.39379"
                           yFract="0.80589378"
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                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.6587677"
                           y3="4.3762"
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                           zFract="0.42984416"/>
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                           xFract="0.98528444"
                           y3="4.08761"
                           yFract="0.51521546"
                           z3="13.2638"
                           zFract="0.45735189"/>
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                           xFract="0.33207263"
                           y3="5.65663"
                           yFract="0.71297977"
                           z3="14.0296"
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                           xFract="0.35397735"
                           y3="7.58194"
                           yFract="0.95565201"
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                           zFract="0.47873197"/>
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                           xFract="0.67041282"
                           y3="5.39877"
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                           zFract="0.50811755"/>
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                           xFract="0.02572721"
                           y3="4.96908"
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                           zFract="0.53976233"/>
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                           yFract="0.85945962"
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                           zFract="0.53872686"/>
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                           xFract="0.36371471"
                           y3="4.53566"
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                           z3="16.35807"
                           zFract="0.56404607"/>
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                           xFract="0.34314439"
                           y3="6.65706"
                           yFract="0.83907717"
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                           zFract="0.55862976"/>
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                           id="a70"
                           x3="4.92627"
                           xFract="0.00031298"
                           y3="6.03032"
                           yFract="0.76008085"
                           z3="13.27632"
                           zFract="0.4577836"/>
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                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
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                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           xFract="0.02258045"
                           y3="5.9635"
                           yFract="0.75165865"
                           z3="0.05156"
                           zFract="0.00177785"/>
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                           xFract="0.31577117"
                           y3="7.79218"
                           yFract="0.98215133"
                           z3="0.88335"
                           zFract="0.03045898"/>
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                           xFract="0.33816881"
                           y3="5.76689"
                           yFract="0.72687729"
                           z3="0.79858"
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                           xFract="0.66586832"
                           y3="7.39716"
                           yFract="0.93236175"
                           z3="1.27027"
                           zFract="0.04380045"/>
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                           xFract="0.67779856"
                           y3="5.34681"
                           yFract="0.67392906"
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                           zFract="0.04700996"/>
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                           xFract="0.98793489"
                           y3="7.09928"
                           yFract="0.894816"
                           z3="2.08118"
                           zFract="0.07176161"/>
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                           xFract="0.98916295"
                           y3="5.15645"
                           yFract="0.64993548"
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                           xFract="0.30653622"
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                           yFract="0.84386429"
                           z3="2.92949"
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                           xFract="0.31987991"
                           y3="4.75894"
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                           z3="2.94086"
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                           xFract="0.65744772"
                           y3="6.41786"
                           yFract="0.80892764"
                           z3="3.63557"
                           zFract="0.12535886"/>
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                           xFract="0.63696874"
                           y3="4.38048"
                           yFract="0.55212973"
                           z3="3.62572"
                           zFract="0.12501922"/>
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                           xFract="0.98574086"
                           y3="6.05518"
                           yFract="0.76321429"
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                           xFract="0.96521732"
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                           z3="4.39554"
                           zFract="0.15156354"/>
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                           xFract="0.30783189"
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                           yFract="0.73022248"
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                           xFract="0.31747084"
                           y3="7.72217"
                           yFract="0.97332705"
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                           xFract="0.65087104"
                           y3="5.38843"
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                           xFract="-0.00000078"
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                           xFract="0.00000022"
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                           zFract="0.22939247"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
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                           xFract="0.33333354"
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                           yFract="0.83333338"
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                           xFract="0.68162046"
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                           yFract="0.54257692"
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                           xFract="0.67478583"
                           y3="6.33412"
                           yFract="0.79837278"
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                  <bondArray>
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                           z3="11.00942"
                           zFract="0.37961814"/>
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                           xFract="0.31380256"
                           y3="2.82731"
                           yFract="0.35636321"
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                           x3="3.19704"
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                           yFract="0.07704391"
                           z3="11.64215"
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                           xFract="0.66173577"
                           y3="2.28476"
                           yFract="0.28797847"
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                           zFract="0.43267231"/>
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                           xFract="-0.00000002"
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                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.64966274"
                           y3="0.3800"
                           yFract="0.04789642"
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                           xFract="0.99185752"
                           y3="0.10286"
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                           y3="1.73624"
                           yFract="0.21884125"
                           z3="13.95459"
                           zFract="0.48117117"/>
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                           yFract="0.45979678"
                           z3="14.06483"
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                           xFract="0.67891865"
                           y3="1.26852"
                           yFract="0.15988832"
                           z3="14.6806"
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                     <atom elementType="Cu"
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                           xFract="0.67983347"
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                           yFract="0.42760157"
                           z3="14.64427"
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                           xFract="0.04014649"
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                           yFract="0.10796357"
                           z3="15.43187"
                           zFract="0.53210957"/>
                     <atom elementType="Cu"
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                           xFract="0.02523258"
                           y3="3.00838"
                           yFract="0.37918585"
                           z3="15.55229"
                           zFract="0.5362618"/>
                     <atom elementType="Cu"
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                           xFract="0.37503325"
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                           yFract="0.07613262"
                           z3="16.09172"
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                           xFract="0.38174052"
                           y3="2.53064"
                           yFract="0.31896997"
                           z3="16.28207"
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                     <atom elementType="Cu"
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                           xFract="0.00016338"
                           y3="2.06025"
                           yFract="0.25968051"
                           z3="13.04229"
                           zFract="0.44971396"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.30585662"/>
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                           xFract="0.6666669"
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                           yFract="0.29166649"
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                           yFract="0.0416661"
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                           xFract="0.00622879"
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                           yFract="0.26065861"
                           z3="28.99878"
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                           xFract="0.34214426"
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                           xFract="0.32380597"
                           y3="1.70347"
                           yFract="0.21471082"
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                           yFract="0.42911283"
                           z3="1.40782"
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                           xFract="0.68646859"
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                           zFract="0.04292704"/>
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                           yFract="0.39429591"
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                           xFract="0.98420778"
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                           yFract="0.13398267"
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                           xFract="0.29830263"
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                           xFract="0.64338327"
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                           z3="9.60943"
                           zFract="0.33134479"/>
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                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           xFract="0.6666674"
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                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           xFract="0.66666641"
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                           yFract="0.16666693"
                           z3="10.34862"
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                           xFract="0.98375071"
                           y3="3.12676"
                           yFract="0.39410685"
                           z3="10.93254"
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                           xFract="0.99031252"
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                           yFract="0.11811761"
                           z3="11.01483"
                           zFract="0.37980468"/>
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                           xFract="0.31520135"
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                           yFract="0.35570148"
                           z3="11.68567"
                           zFract="0.40293606"/>
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                           xFract="0.33440288"
                           y3="0.61056"
                           yFract="0.07695694"
                           z3="11.64111"
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                           xFract="0.66332025"
                           y3="2.27893"
                           yFract="0.28724364"
                           z3="12.54259"
                           zFract="0.4324837"/>
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                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
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                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
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                           xFract="0.65042584"
                           y3="0.38272"
                           yFract="0.04823925"
                           z3="12.48719"
                           zFract="0.43057344"/>
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                           xFract="0.99322427"
                           y3="0.10279"
                           yFract="0.01295598"
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                           zFract="0.45771188"/>
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                           xFract="0.32112342"
                           y3="1.73703"
                           yFract="0.21894083"
                           z3="13.95546"
                           zFract="0.48120117"/>
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                           xFract="0.33137905"
                           y3="3.65538"
                           yFract="0.46073581"
                           z3="14.05492"
                           zFract="0.48463067"/>
                     <atom elementType="Cu"
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                           xFract="0.68049748"
                           y3="1.26304"
                           yFract="0.15919761"
                           z3="14.67246"
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                     <atom elementType="Cu"
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                           xFract="0.67967257"
                           y3="3.39352"
                           yFract="0.42773013"
                           z3="14.64688"
                           zFract="0.50504217"/>
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                           xFract="0.0413068"
                           y3="0.84956"
                           yFract="0.10708126"
                           z3="15.43289"
                           zFract="0.53214474"/>
                     <atom elementType="Cu"
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                           xFract="0.02586668"
                           y3="3.0035"
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                           z3="15.55179"
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                           xFract="0.37632891"
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                           xFract="0.382362"
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                           yFract="0.31812674"
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                           zFract="0.56156308"/>
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                           xFract="0.00068918"
                           y3="2.05724"
                           yFract="0.25930112"
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                           zFract="0.44942087"/>
                     <atom elementType="Cu"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           xFract="0.6666669"
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                           xFract="0.66666692"
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                           yFract="0.0416661"
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                           xFract="0.00526053"
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                           yFract="0.26137957"
                           z3="29.00071"
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                           xFract="0.34095126"
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                           yFract="0.45386015"
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                           xFract="0.32371241"
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                           yFract="0.21536498"
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                           xFract="0.66386235"
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                           z3="1.40101"
                           zFract="0.04830852"/>
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                           xFract="0.68590517"
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                           yFract="0.15953288"
                           z3="1.24371"
                           zFract="0.04288463"/>
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                           xFract="0.96651909"
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                           yFract="0.39504713"
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                           yFract="0.13423097"
                           z3="2.04583"
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                           xFract="0.29734804"
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                           xFract="0.64288526"
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                           xFract="0.64149279"
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                           xFract="0.97142533"
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                           zFract="0.15207628"/>
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                           xFract="0.65909539"
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                           xFract="-0.00000028"
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               </molecule>
               <molecule id="calculation.position.235">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.63274"
                           xFract="0.028341"
                           y3="7.84235"
                           yFract="0.98847492"
                           z3="28.91944"
                           zFract="0.99717733"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.51394"
                           xFract="0.98364863"
                           y3="3.12182"
                           yFract="0.39348419"
                           z3="10.93747"
                           zFract="0.37713722"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.79182"
                           xFract="0.99133347"
                           y3="0.93645"
                           yFract="0.11803316"
                           z3="11.02042"
                           zFract="0.37999743"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.86327"
                           xFract="0.3166775"
                           y3="2.8157"
                           yFract="0.35489985"
                           z3="11.6835"
                           zFract="0.40286123"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.21547"
                           xFract="0.33549075"
                           y3="0.61099"
                           yFract="0.07701114"
                           z3="11.64104"
                           zFract="0.40139716"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.24016"
                           xFract="0.66483342"
                           y3="2.27404"
                           yFract="0.28662729"
                           z3="12.5370"
                           zFract="0.43229095"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.58812"
                           xFract="0.65120587"
                           y3="0.38586"
                           yFract="0.04863503"
                           z3="12.48811"
                           zFract="0.43060516"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.13747"
                           xFract="0.99465277"
                           y3="0.10212"
                           yFract="0.01287153"
                           z3="13.26993"
                           zFract="0.45756326"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.02581"
                           xFract="0.32194763"
                           y3="1.73776"
                           yFract="0.21903284"
                           z3="13.95589"
                           zFract="0.48121599"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.67391"
                           xFract="0.33136377"
                           y3="3.66288"
                           yFract="0.46168113"
                           z3="14.04474"
                           zFract="0.48427965"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.55026"
                           xFract="0.68208001"
                           y3="1.25805"
                           yFract="0.15856865"
                           z3="14.66465"
                           zFract="0.5056549"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.27375"
                           xFract="0.67957987"
                           y3="3.39368"
                           yFract="0.4277503"
                           z3="14.64976"
                           zFract="0.50514147"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.0317"
                           xFract="0.04231919"
                           y3="0.84388"
                           yFract="0.10636534"
                           z3="15.43379"
                           zFract="0.53217578"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.66267"
                           xFract="0.02647628"
                           y3="2.99852"
                           yFract="0.37794307"
                           z3="15.55117"
                           zFract="0.53622318"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.54987"
                           xFract="0.37749789"
                           y3="0.60395"
                           yFract="0.07612379"
                           z3="16.0888"
                           zFract="0.55476131"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15534"
                           xFract="0.38278375"
                           y3="2.51782"
                           yFract="0.3173541"
                           z3="16.28972"
                           zFract="0.56168928"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.6869"
                           xFract="0.00120922"
                           y3="2.05403"
                           yFract="0.25889652"
                           z3="13.02614"
                           zFract="0.44915709"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.73222"
                           xFract="0.00424388"
                           y3="2.07944"
                           yFract="0.26209928"
                           z3="0.00157"
                           zFract="0.00005414"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.69616"
                           xFract="0.33975326"
                           y3="3.60693"
                           yFract="0.45462901"
                           z3="0.74326"
                           zFract="0.02562851"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.0203"
                           xFract="0.32363275"
                           y3="1.7143"
                           yFract="0.21607586"
                           z3="0.88014"
                           zFract="0.03034829"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.15219"
                           xFract="0.66293108"
                           y3="3.40991"
                           yFract="0.42979598"
                           z3="1.39376"
                           zFract="0.04805853"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.5872"
                           xFract="0.68510122"
                           y3="1.27333"
                           yFract="0.16049459"
                           z3="1.24235"
                           zFract="0.04283773"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.39435"
                           xFract="0.96704751"
                           y3="3.13999"
                           yFract="0.3957744"
                           z3="2.26394"
                           zFract="0.07806339"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.84077"
                           xFract="0.98413805"
                           y3="1.06776"
                           yFract="0.13458389"
                           z3="2.04586"
                           zFract="0.07054373"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.71182"
                           xFract="0.29647553"
                           y3="2.83056"
                           yFract="0.35677285"
                           z3="2.96083"
                           zFract="0.10209301"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.08549"
                           xFract="0.29444076"
                           y3="0.8589"
                           yFract="0.10825851"
                           z3="3.02176"
                           zFract="0.10419395"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.20805"
                           xFract="0.64241824"
                           y3="2.45701"
                           yFract="0.30968941"
                           z3="3.64302"
                           zFract="0.12561574"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.59572"
                           xFract="0.6411555"
                           y3="0.49484"
                           yFract="0.06237122"
                           z3="3.60962"
                           zFract="0.12446407"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.63728"
                           xFract="0.97282154"
                           y3="2.15551"
                           yFract="0.27168739"
                           z3="4.40036"
                           zFract="0.15172974"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.05615"
                           xFract="0.98245418"
                           y3="0.1235"
                           yFract="0.01556634"
                           z3="4.45359"
                           zFract="0.15356518"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.05707"
                           xFract="0.31005375"
                           y3="1.8940"
                           yFract="0.23872583"
                           z3="5.14895"
                           zFract="0.17754203"/>
                     <atom elementType="Cu"
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                           x3="5.70224"
                           xFract="0.32146252"
                           y3="3.79577"
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                           z3="5.2292"
                           zFract="0.18030915"/>
                     <atom elementType="Cu"
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                           xFract="0.66015341"
                           y3="1.37239"
                           yFract="0.17298043"
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                     <atom elementType="Cu"
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                           xFract="0.64969334"
                           y3="3.37203"
                           yFract="0.42502146"
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                           zFract="0.20579766"/>
                     <atom elementType="Cu"
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                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.91397"
                           xFract="0.70490059"
                           y3="0.25244"
                           yFract="0.03181835"
                           z3="16.88298"
                           zFract="0.5821456"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45886"
                           xFract="0.70006518"
                           y3="2.19249"
                           yFract="0.27634846"
                           z3="16.76898"
                           zFract="0.57821474"/>
                     <atom elementType="Cu"
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                           x3="3.31682"
                           xFract="0.0086595"
                           y3="3.97638"
                           yFract="0.50119568"
                           z3="0.00139"
                           zFract="0.00004793"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.77524"
                           xFract="0.99243238"
                           y3="7.02897"
                           yFract="0.8859539"
                           z3="11.00916"
                           zFract="0.37960917"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.11353"
                           xFract="0.99226693"
                           y3="4.99544"
                           yFract="0.62964126"
                           z3="11.02972"
                           zFract="0.38031811"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="7.99743"
                           xFract="0.3142692"
                           y3="6.67813"
                           yFract="0.8417329"
                           z3="11.88335"
                           zFract="0.4097523"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.49132"
                           xFract="0.32521475"
                           y3="4.72498"
                           yFract="0.59555162"
                           z3="11.81611"
                           zFract="0.40743379"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.5602"
                           xFract="0.66115718"
                           y3="6.3767"
                           yFract="0.8037397"
                           z3="12.45366"
                           zFract="0.42941728"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.88856"
                           xFract="0.65493746"
                           y3="4.39105"
                           yFract="0.55346201"
                           z3="12.48213"
                           zFract="0.43039896"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.29902"
                           xFract="0.9820406"
                           y3="4.09929"
                           yFract="0.51668765"
                           z3="13.23323"
                           zFract="0.4562978"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.32525"
                           xFract="0.33374147"
                           y3="5.66177"
                           yFract="0.71362763"
                           z3="14.00613"
                           zFract="0.48294833"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="9.04791"
                           xFract="0.35605202"
                           y3="7.55033"
                           yFract="0.95166778"
                           z3="13.89289"
                           zFract="0.47904368"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.84162"
                           xFract="0.67016401"
                           y3="5.4073"
                           yFract="0.68155342"
                           z3="14.75246"
                           zFract="0.50868269"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.57481"
                           xFract="0.69454133"
                           y3="7.28826"
                           yFract="0.91863564"
                           z3="14.68725"
                           zFract="0.50643417"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="4.29359"
                           xFract="0.02783158"
                           y3="4.98254"
                           yFract="0.62801531"
                           z3="15.61228"
                           zFract="0.53833033"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="5.87945"
                           xFract="0.03812013"
                           y3="6.82278"
                           yFract="0.85996505"
                           z3="15.61579"
                           zFract="0.53845136"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.65765"
                           xFract="0.36606805"
                           y3="4.52354"
                           yFract="0.57016147"
                           z3="16.34968"
                           zFract="0.56375677"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="8.22539"
                           xFract="0.34365772"
                           y3="6.66587"
                           yFract="0.84018761"
                           z3="16.15661"
                           zFract="0.55709949"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="12.98535"
                           xFract="0.99679511"
                           y3="6.01829"
                           yFract="0.75856455"
                           z3="13.24038"
                           zFract="0.45654434"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="3.23896"
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                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5;s2s3s5;s3;s4s5s7s8;s3;s5s8s9s10;s7s10s12;s8s12;s8s10s14;s10s12s13s14s15;s10s15;;s14;s14s18s19;s15s16s19s20;s9s14;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s29s30s31;s27s28;s28s33;s29s32s33;s30s33s34s35;s31s35;s35s36s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s26s27s28;;s2s4s50;s50;s4s6s50s51s52;s52;s6s52s53s54;s50s51;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s6s10s17s53s56s57s58;s6s55s58s60;s15s17s56s57s60;s56s58s62;s17s58s60s61s62s63;s58s63s64;s15s19;s62s66;s15s17s21s48s62s66s67;s62s63s64s67s68;s54s55s58s61s65;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s27s49;;s29s74s75;s75;s29s31s75s76s77;s77;s77s78s79;s75s76;s27s29s33s35s40s76s81;s78s80s81;s29s31s35s37s42s81s82;s80s83;s31s37s83s84s85;s40s42s81s82s84;s81s83s87;s42s72s73s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.236">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.62508"
                           xFract="0.02668917"
                           y3="7.84935"
                           yFract="0.98935722"
                           z3="28.91559"
                           zFract="0.99704457"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.50914"
                           xFract="0.98368203"
                           y3="3.11561"
                           yFract="0.39270147"
                           z3="10.94332"
                           zFract="0.37733893"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.80074"
                           xFract="0.99240078"
                           y3="0.93679"
                           yFract="0.11807601"
                           z3="11.02606"
                           zFract="0.38019191"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.86974"
                           xFract="0.3182227"
                           y3="2.8083"
                           yFract="0.35396713"
                           z3="11.68257"
                           zFract="0.40282917"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.22447"
                           xFract="0.33644693"
                           y3="0.61253"
                           yFract="0.07720524"
                           z3="11.64196"
                           zFract="0.40142888"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.2486"
                           xFract="0.66627201"
                           y3="2.27011"
                           yFract="0.28613194"
                           z3="12.53132"
                           zFract="0.43209509"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.59742"
                           xFract="0.65200651"
                           y3="0.38931"
                           yFract="0.04906988"
                           z3="12.48912"
                           zFract="0.43063999"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.14843"
                           xFract="0.99613737"
                           y3="0.10082"
                           yFract="0.01270768"
                           z3="13.26576"
                           zFract="0.45741948"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.03346"
                           xFract="0.32282785"
                           y3="1.7384"
                           yFract="0.21911351"
                           z3="13.95587"
                           zFract="0.4812153"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.68015"
                           xFract="0.33137914"
                           y3="3.67037"
                           yFract="0.46262519"
                           z3="14.03432"
                           zFract="0.48392036"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.5594"
                           xFract="0.68365748"
                           y3="1.2536"
                           yFract="0.15800776"
                           z3="14.65728"
                           zFract="0.50540077"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.27299"
                           xFract="0.67955962"
                           y3="3.39295"
                           yFract="0.42765829"
                           z3="14.65284"
                           zFract="0.50524767"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.0351"
                           xFract="0.04316762"
                           y3="0.83963"
                           yFract="0.10582966"
                           z3="15.43455"
                           zFract="0.53220198"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.66329"
                           xFract="0.02706407"
                           y3="2.99345"
                           yFract="0.37730403"
                           z3="15.55039"
                           zFract="0.53619629"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.55868"
                           xFract="0.37853951"
                           y3="0.60441"
                           yFract="0.07618177"
                           z3="16.08776"
                           zFract="0.55472545"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15267"
                           xFract="0.38300861"
                           y3="2.51232"
                           yFract="0.31666086"
                           z3="16.2930"
                           zFract="0.56180238"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.68833"
                           xFract="0.00172563"
                           y3="2.05066"
                           yFract="0.25847176"
                           z3="13.01942"
                           zFract="0.44892537"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.72828"
                           xFract="0.00318557"
                           y3="2.08511"
                           yFract="0.26281394"
                           z3="0.00397"
                           zFract="0.00013689"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.69165"
                           xFract="0.33855498"
                           y3="3.61329"
                           yFract="0.45543065"
                           z3="0.74236"
                           zFract="0.02559747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02469"
                           xFract="0.32356081"
                           y3="1.72039"
                           yFract="0.21684347"
                           z3="0.88559"
                           zFract="0.03053622"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.14616"
                           xFract="0.66191212"
                           y3="3.41263"
                           yFract="0.43013882"
                           z3="1.38615"
                           zFract="0.04779613"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.58615"
                           xFract="0.68406303"
                           y3="1.28234"
                           yFract="0.16163024"
                           z3="1.24089"
                           zFract="0.04278739"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.40403"
                           xFract="0.96767526"
                           y3="3.14562"
                           yFract="0.39648402"
                           z3="2.26354"
                           zFract="0.0780496"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.84259"
                           xFract="0.98399376"
                           y3="1.07142"
                           yFract="0.13504521"
                           z3="2.0470"
                           zFract="0.07058304"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.71193"
                           xFract="0.29569757"
                           y3="2.83841"
                           yFract="0.35776229"
                           z3="2.96047"
                           zFract="0.10208059"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.08521"
                           xFract="0.2932244"
                           y3="0.87062"
                           yFract="0.10973573"
                           z3="3.02919"
                           zFract="0.10445014"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.20724"
                           xFract="0.64198949"
                           y3="2.46027"
                           yFract="0.31010031"
                           z3="3.63882"
                           zFract="0.12547092"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.59082"
                           xFract="0.64085388"
                           y3="0.49183"
                           yFract="0.06199183"
                           z3="3.60778"
                           zFract="0.12440063"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.64752"
                           xFract="0.97421925"
                           y3="2.15419"
                           yFract="0.27152101"
                           z3="4.39075"
                           zFract="0.15139838"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.06514"
                           xFract="0.98290395"
                           y3="0.13005"
                           yFract="0.01639192"
                           z3="4.45141"
                           zFract="0.15349001"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.05393"
                           xFract="0.31014896"
                           y3="1.88921"
                           yFract="0.23812208"
                           z3="5.14742"
                           zFract="0.17748928"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.70208"
                           xFract="0.32203769"
                           y3="3.78987"
                           yFract="0.47768736"
                           z3="5.22319"
                           zFract="0.18010192"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.4686"
                           xFract="0.66119589"
                           y3="1.36515"
                           yFract="0.17206788"
                           z3="5.86071"
                           zFract="0.20208438"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.01029"
                           xFract="0.64947357"
                           y3="3.36958"
                           yFract="0.42471266"
                           z3="5.96502"
                           zFract="0.20568112"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.91118"
                           xFract="0.70425555"
                           y3="0.25542"
                           yFract="0.03219396"
                           z3="16.88976"
                           zFract="0.58237939"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46694"
                           xFract="0.70047618"
                           y3="2.19831"
                           yFract="0.27708204"
                           z3="16.76593"
                           zFract="0.57810958"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.31635"
                           xFract="0.00839172"
                           y3="3.97846"
                           yFract="0.50145784"
                           z3="0.00015"
                           zFract="0.00000517"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.77694"
                           xFract="0.99283693"
                           y3="7.02704"
                           yFract="0.88571064"
                           z3="11.01373"
                           zFract="0.37976675"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.1219"
                           xFract="0.99244451"
                           y3="5.00393"
                           yFract="0.63071137"
                           z3="11.01967"
                           zFract="0.37997157"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="7.99159"
                           xFract="0.31366092"
                           y3="6.67701"
                           yFract="0.84159173"
                           z3="11.88357"
                           zFract="0.40975989"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.50115"
                           xFract="0.32660619"
                           y3="4.72322"
                           yFract="0.59532978"
                           z3="11.81615"
                           zFract="0.40743517"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.54997"
                           xFract="0.66063797"
                           y3="6.36932"
                           yFract="0.8028095"
                           z3="12.44407"
                           zFract="0.42908661"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.88239"
                           xFract="0.65369047"
                           y3="4.39586"
                           yFract="0.55406828"
                           z3="12.48819"
                           zFract="0.43060792"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.29417"
                           xFract="0.98112602"
                           y3="4.10242"
                           yFract="0.51708216"
                           z3="13.22348"
                           zFract="0.45596161"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.33111"
                           xFract="0.33434113"
                           y3="5.6630"
                           yFract="0.71378266"
                           z3="13.99888"
                           zFract="0.48269834"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="9.04421"
                           xFract="0.3564663"
                           y3="7.54169"
                           yFract="0.95057877"
                           z3="13.89706"
                           zFract="0.47918746"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.8440"
                           xFract="0.67028248"
                           y3="5.40904"
                           yFract="0.68177273"
                           z3="14.75782"
                           zFract="0.50886751"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.5824"
                           xFract="0.69638316"
                           y3="7.27929"
                           yFract="0.91750503"
                           z3="14.68659"
                           zFract="0.50641142"/>
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                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5;s2s3s5;s3;s4s5s7s8;s3;s5s8s9s10;s7s10s12;s8s12;s8s10s14;s10s12s13s14s15;s10s15;;s14;s14s18s19;s15s16s19s20;s9s14;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s29s30s31;s27s28;s28s33;s29s32s33;s30s33s34s35;s31s35;s35s36s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s26s27s28;;s2s4s50;s50;s4s6s50s51s52;s52;s6s52s53s54;s50s51;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s6s10s17s53s56s57s58;s6s55s58s60;s15s17s56s57s60;s56s58s62;s17s58s60s61s62s63;s58s63s64;s15s19;s62s66;s15s17s21s48s66s67;s62s63s64s67s68;s54s55s58s61s65;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s27s49;;s29s74s75;s75;s29s31s75s76s77;s77;s77s78s79;s75s76;s27s29s33s35s40s76s81;s77s78s80s81;s29s31s35s37s42s81s82;s80s83;s31s37s83s84s85;s40s42s81s82s84;s81s83s87;s42s72s73s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.237">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.61748"
                           xFract="0.02496409"
                           y3="7.85715"
                           yFract="0.99034036"
                           z3="28.91155"
                           zFract="0.99690527"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.50449"
                           xFract="0.98384891"
                           y3="3.10826"
                           yFract="0.39177505"
                           z3="10.9500"
                           zFract="0.37756927"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81082"
                           xFract="0.99351353"
                           y3="0.9381"
                           yFract="0.11824113"
                           z3="11.03163"
                           zFract="0.38038397"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.87585"
                           xFract="0.31981621"
                           y3="2.79998"
                           yFract="0.35291845"
                           z3="11.68286"
                           zFract="0.40283917"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23328"
                           xFract="0.33727277"
                           y3="0.61513"
                           yFract="0.07753296"
                           z3="11.6439"
                           zFract="0.40149578"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.25722"
                           xFract="0.66763199"
                           y3="2.26718"
                           yFract="0.28576263"
                           z3="12.5256"
                           zFract="0.43189786"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.60706"
                           xFract="0.65282696"
                           y3="0.39298"
                           yFract="0.04953246"
                           z3="12.49021"
                           zFract="0.43067757"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.15928"
                           xFract="0.99767192"
                           y3="0.09889"
                           yFract="0.01246441"
                           z3="13.26178"
                           zFract="0.45728224"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.04147"
                           xFract="0.32375857"
                           y3="1.73898"
                           yFract="0.21918661"
                           z3="13.95538"
                           zFract="0.48119841"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.68662"
                           xFract="0.33143299"
                           y3="3.67776"
                           yFract="0.46355665"
                           z3="14.02371"
                           zFract="0.48355451"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.56888"
                           xFract="0.68522048"
                           y3="1.24971"
                           yFract="0.15751745"
                           z3="14.65045"
                           zFract="0.50516526"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.27208"
                           xFract="0.67961261"
                           y3="3.39131"
                           yFract="0.42745158"
                           z3="14.65603"
                           zFract="0.50535767"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.03835"
                           xFract="0.04384729"
                           y3="0.83687"
                           yFract="0.10548178"
                           z3="15.43516"
                           zFract="0.53222302"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.6637"
                           xFract="0.02763501"
                           y3="2.98829"
                           yFract="0.37665365"
                           z3="15.54941"
                           zFract="0.53616249"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.5667"
                           xFract="0.37945735"
                           y3="0.60513"
                           yFract="0.07627252"
                           z3="16.08699"
                           zFract="0.5546989"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.14902"
                           xFract="0.38304488"
                           y3="2.50749"
                           yFract="0.31605207"
                           z3="16.29584"
                           zFract="0.5619003"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.68963"
                           xFract="0.0022391"
                           y3="2.04716"
                           yFract="0.25803061"
                           z3="13.01377"
                           zFract="0.44873055"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.72398"
                           xFract="0.00208785"
                           y3="2.09073"
                           yFract="0.26352231"
                           z3="0.00663"
                           zFract="0.00022861"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.68735"
                           xFract="0.33735743"
                           y3="3.6199"
                           yFract="0.45626379"
                           z3="0.74153"
                           zFract="0.02556885"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02942"
                           xFract="0.32348852"
                           y3="1.7269"
                           yFract="0.21766401"
                           z3="0.89062"
                           zFract="0.03070966"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.13953"
                           xFract="0.66081806"
                           y3="3.41536"
                           yFract="0.43048292"
                           z3="1.37824"
                           zFract="0.04752338"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.58436"
                           xFract="0.68280136"
                           y3="1.29266"
                           yFract="0.16293101"
                           z3="1.23937"
                           zFract="0.04273498"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.41428"
                           xFract="0.9683855"
                           y3="3.15113"
                           yFract="0.39717852"
                           z3="2.2625"
                           zFract="0.07801374"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.8445"
                           xFract="0.98377487"
                           y3="1.07593"
                           yFract="0.13561366"
                           z3="2.0492"
                           zFract="0.0706589"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.71285"
                           xFract="0.29502367"
                           y3="2.84622"
                           yFract="0.35874669"
                           z3="2.96019"
                           zFract="0.10207094"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.08565"
                           xFract="0.2921504"
                           y3="0.88181"
                           yFract="0.11114616"
                           z3="3.03643"
                           zFract="0.10469978"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.20626"
                           xFract="0.6416073"
                           y3="2.46286"
                           yFract="0.31042677"
                           z3="3.63439"
                           zFract="0.12531817"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.58612"
                           xFract="0.64059309"
                           y3="0.48866"
                           yFract="0.06159227"
                           z3="3.60574"
                           zFract="0.12433028"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.65737"
                           xFract="0.97559501"
                           y3="2.15261"
                           yFract="0.27132186"
                           z3="4.38168"
                           zFract="0.15108563"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.07409"
                           xFract="0.98333667"
                           y3="0.13672"
                           yFract="0.01723263"
                           z3="4.44847"
                           zFract="0.15338863"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.05066"
                           xFract="0.31031585"
                           y3="1.88355"
                           yFract="0.23740868"
                           z3="5.14602"
                           zFract="0.177441"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.70152"
                           xFract="0.3225927"
                           y3="3.78368"
                           yFract="0.47690715"
                           z3="5.21646"
                           zFract="0.17986986"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.47088"
                           xFract="0.66221557"
                           y3="1.35783"
                           yFract="0.17114524"
                           z3="5.85816"
                           zFract="0.20199645"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.00733"
                           xFract="0.64936212"
                           y3="3.36706"
                           yFract="0.42439503"
                           z3="5.96108"
                           zFract="0.20554526"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90829"
                           xFract="0.70361328"
                           y3="0.25825"
                           yFract="0.03255066"
                           z3="16.89654"
                           zFract="0.58261317"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.47585"
                           xFract="0.70097052"
                           y3="2.20432"
                           yFract="0.27783956"
                           z3="16.7628"
                           zFract="0.57800165"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.31614"
                           xFract="0.00814294"
                           y3="3.98067"
                           yFract="0.5017364"
                           z3="29.00066"
                           zFract="0.99997789"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.77799"
                           xFract="0.993256"
                           y3="7.02417"
                           yFract="0.88534889"
                           z3="11.01877"
                           zFract="0.37994054"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.13079"
                           xFract="0.99264598"
                           y3="5.01282"
                           yFract="0.63183189"
                           z3="11.00975"
                           zFract="0.37962952"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="7.98653"
                           xFract="0.31317114"
                           y3="6.67567"
                           yFract="0.84142283"
                           z3="11.8827"
                           zFract="0.40972989"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.51065"
                           xFract="0.32801032"
                           y3="4.72093"
                           yFract="0.59504114"
                           z3="11.81608"
                           zFract="0.40743275"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.53972"
                           xFract="0.66018486"
                           y3="6.36126"
                           yFract="0.80179359"
                           z3="12.43499"
                           zFract="0.42877352"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.87641"
                           xFract="0.65248711"
                           y3="4.40047"
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                     <bond atomRefs2="a64 a96" order="S"/>
                     <bond atomRefs2="a64 a69" order="S"/>
                     <bond atomRefs2="a64 a95" order="S"/>
                     <bond atomRefs2="a65 a96" order="S"/>
                     <bond atomRefs2="a65 a70" order="S"/>
                     <bond atomRefs2="a66 a68" order="S"/>
                     <bond atomRefs2="a66 a67" order="S"/>
                     <bond atomRefs2="a67 a68" order="S"/>
                     <bond atomRefs2="a67 a69" order="S"/>
                     <bond atomRefs2="a68 a69" order="S"/>
                     <bond atomRefs2="a68 a95" order="S"/>
                     <bond atomRefs2="a69 a96" order="S"/>
                     <bond atomRefs2="a69 a95" order="S"/>
                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5;s2s3s5;s3;s4s5s7s8;s3;s5s8s9s10;s7s10s12;s8s12;s8s10s14;s10s12s13s14s15;s10s15;;s14;s14s18s19;s15s16s19s20;s9s14;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s29s30s31;s27s28;s28s33;s29s32s33;s33s34s35;s31s35;s32s35s36s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;;;s2s4s50;s50;s4s6s50s51s52;s52;s6s52s53s54;s50s51;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s6s10s17s53s56s57s58;s6s55s58s60;s15s17s56s57s60;s56s58s62;s17s58s60s61s62s63;s58s63s64;s15s19;s62s66;s15s17s21s48s66s67;s62s63s64s67s68;s54s55s58s61s65;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s27;;s29s74s75;s75;s29s31s75s76s77;s77;s77s78s79;s75s76;s27s29s33s35s40s76s81;s77s78s80s81;s29s31s35s37s42s81s82;s80s83;s31s37s83s84s85;s40s42s81s82s84;s81s83s87;s42s72s73s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.238">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.60997"
                           xFract="0.0231755"
                           y3="7.86569"
                           yFract="0.99141677"
                           z3="28.90737"
                           zFract="0.99676114"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.50007"
                           xFract="0.98414905"
                           y3="3.09987"
                           yFract="0.39071755"
                           z3="10.95742"
                           zFract="0.37782512"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.82194"
                           xFract="0.99466195"
                           y3="0.94033"
                           yFract="0.11852221"
                           z3="11.03699"
                           zFract="0.38056879"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.88157"
                           xFract="0.32144423"
                           y3="2.79084"
                           yFract="0.35176642"
                           z3="11.68436"
                           zFract="0.40289089"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.24188"
                           xFract="0.33796982"
                           y3="0.61875"
                           yFract="0.07798923"
                           z3="11.64688"
                           zFract="0.40159853"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.26598"
                           xFract="0.6689044"
                           y3="2.26529"
                           yFract="0.28552441"
                           z3="12.51987"
                           zFract="0.43170028"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.61697"
                           xFract="0.65366865"
                           y3="0.39677"
                           yFract="0.05001016"
                           z3="12.49139"
                           zFract="0.43071826"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.16993"
                           xFract="0.9992453"
                           y3="0.09633"
                           yFract="0.01214174"
                           z3="13.25805"
                           zFract="0.45715363"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.04982"
                           xFract="0.32474036"
                           y3="1.73947"
                           yFract="0.21924837"
                           z3="13.95443"
                           zFract="0.48116565"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.6933"
                           xFract="0.33152791"
                           y3="3.6850"
                           yFract="0.46446921"
                           z3="14.01294"
                           zFract="0.48318315"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.57866"
                           xFract="0.68676304"
                           y3="1.24639"
                           yFract="0.15709899"
                           z3="14.64423"
                           zFract="0.50495079"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.27104"
                           xFract="0.67974533"
                           y3="3.38872"
                           yFract="0.42712513"
                           z3="14.65923"
                           zFract="0.50546801"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.04142"
                           xFract="0.04434843"
                           y3="0.83566"
                           yFract="0.10532926"
                           z3="15.43561"
                           zFract="0.53223853"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.66395"
                           xFract="0.02819527"
                           y3="2.98304"
                           yFract="0.37599192"
                           z3="15.54821"
                           zFract="0.53612112"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.5739"
                           xFract="0.38025175"
                           y3="0.60607"
                           yFract="0.076391"
                           z3="16.08645"
                           zFract="0.55468028"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.14448"
                           xFract="0.38289863"
                           y3="2.50338"
                           yFract="0.31553404"
                           z3="16.29819"
                           zFract="0.56198134"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.69081"
                           xFract="0.00274783"
                           y3="2.04356"
                           yFract="0.25757685"
                           z3="13.00929"
                           zFract="0.44857608"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="1.71937"
                           xFract="0.0009599"
                           y3="2.09627"
                           yFract="0.26422059"
                           z3="0.00955"
                           zFract="0.0003293"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.68328"
                           xFract="0.33616408"
                           y3="3.62675"
                           yFract="0.45712719"
                           z3="0.74075"
                           zFract="0.02554196"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.03443"
                           xFract="0.3234145"
                           y3="1.73377"
                           yFract="0.21852993"
                           z3="0.89519"
                           zFract="0.03086724"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.13237"
                           xFract="0.65966056"
                           y3="3.41807"
                           yFract="0.43082449"
                           z3="1.37008"
                           zFract="0.04724202"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.58185"
                           xFract="0.68132876"
                           y3="1.30419"
                           yFract="0.16438429"
                           z3="1.23782"
                           zFract="0.04268153"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.42497"
                           xFract="0.96915714"
                           y3="3.15657"
                           yFract="0.3978642"
                           z3="2.26077"
                           zFract="0.07795409"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.84649"
                           xFract="0.98348217"
                           y3="1.08127"
                           yFract="0.13628674"
                           z3="2.05241"
                           zFract="0.07076958"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.71462"
                           xFract="0.29446785"
                           y3="2.8539"
                           yFract="0.3597147"
                           z3="2.95999"
                           zFract="0.10206404"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.08683"
                           xFract="0.29123031"
                           y3="0.89238"
                           yFract="0.11247843"
                           z3="3.04332"
                           zFract="0.10493736"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.20515"
                           xFract="0.64128166"
                           y3="2.46473"
                           yFract="0.31066247"
                           z3="3.62973"
                           zFract="0.12515749"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.58168"
                           xFract="0.64037853"
                           y3="0.48535"
                           yFract="0.06117507"
                           z3="3.60348"
                           zFract="0.12425236"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.66671"
                           xFract="0.97692593"
                           y3="2.15085"
                           yFract="0.27110003"
                           z3="4.37325"
                           zFract="0.15079496"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.08296"
                           xFract="0.98375045"
                           y3="0.14348"
                           yFract="0.01808468"
                           z3="4.44476"
                           zFract="0.15326071"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.04731"
                           xFract="0.31055756"
                           y3="1.87705"
                           yFract="0.2365894"
                           z3="5.1448"
                           zFract="0.17739894"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.70058"
                           xFract="0.32312598"
                           y3="3.77724"
                           yFract="0.47609543"
                           z3="5.20912"
                           zFract="0.17961677"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.47288"
                           xFract="0.66320471"
                           y3="1.35047"
                           yFract="0.17021757"
                           z3="5.85583"
                           zFract="0.20191611"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.00522"
                           xFract="0.64936371"
                           y3="3.36446"
                           yFract="0.42406732"
                           z3="5.9566"
                           zFract="0.20539078"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90535"
                           xFract="0.70297997"
                           y3="0.26093"
                           yFract="0.03288845"
                           z3="16.90326"
                           zFract="0.58284488"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.48553"
                           xFract="0.70154684"
                           y3="2.21046"
                           yFract="0.27861346"
                           z3="16.75958"
                           zFract="0.57789062"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.31618"
                           xFract="0.00791092"
                           y3="3.98302"
                           yFract="0.5020326"
                           z3="29.0003"
                           zFract="0.99996548"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.77841"
                           xFract="0.99368196"
                           y3="7.02046"
                           yFract="0.88488127"
                           z3="11.02421"
                           zFract="0.38012812"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.14012"
                           xFract="0.99287859"
                           y3="5.02194"
                           yFract="0.63298141"
                           z3="11.00004"
                           zFract="0.37929471"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
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                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
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                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a74 a76" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5;s2s3s5;s3;s4s5s7s8;s3;s5s8s9s10;s7s10s12;s8s9s12;s8s10s14;s10s12s13s14s15;s10s15;;s14;s14s18s19;s15s16s19s20;s9s14;s11;s2s4s5;s3s5s24;;;s26s27;s27;s27s28s29;s29;s29s30s31;s27s28;s28s33;s29s32s33;s33s34s35;s31s32s35;s32s35s36s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;;;s2s4s50;s50;s4s6s50s51s52;s52;s6s52s53s54;s50s51;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s6s10s17s53s56s57s58;s6s55s58s60;s15s17s56s57s60;s56s58s62;s17s58s60s61s62s63;s58s63s64;s15s19;s62s66;s15s17s21s48s66s67;s62s63s64s67s68;s54s55s58s61s65;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s27;;s29s74s75;s75;s29s31s75s76s77;s77;s77s78s79;s75s76;s27s29s33s35s40s76s81;s77s78s80s81;s29s31s35s37s42s81s82;s80s83;s31s37s83s84s85;s40s42s81s82s84;s81s83s87;s42s72s73s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.239">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.60258"
                           xFract="0.02133115"
                           y3="7.87493"
                           yFract="0.99258141"
                           z3="28.90311"
                           zFract="0.99661425"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.49595"
                           xFract="0.98457398"
                           y3="3.09061"
                           yFract="0.38955039"
                           z3="10.96545"
                           zFract="0.378102"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.83402"
                           xFract="0.99584221"
                           y3="0.94342"
                           yFract="0.11891168"
                           z3="11.04202"
                           zFract="0.38074223"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.88686"
                           xFract="0.32308974"
                           y3="2.7810"
                           yFract="0.35052615"
                           z3="11.68704"
                           zFract="0.4029833"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.25023"
                           xFract="0.33853919"
                           y3="0.62333"
                           yFract="0.07856651"
                           z3="11.65091"
                           zFract="0.40173749"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.27489"
                           xFract="0.67009046"
                           y3="2.26444"
                           yFract="0.28541727"
                           z3="12.51416"
                           zFract="0.4315034"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.62706"
                           xFract="0.65452954"
                           y3="0.40059"
                           yFract="0.05049165"
                           z3="12.49266"
                           zFract="0.43076205"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08293"
                           xFract="0.00084984"
                           y3="0.09314"
                           yFract="0.01173966"
                           z3="13.25462"
                           zFract="0.45703535"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.05847"
                           xFract="0.32576626"
                           y3="1.73989"
                           yFract="0.21930131"
                           z3="13.95303"
                           zFract="0.48111738"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.70019"
                           xFract="0.33167094"
                           y3="3.69202"
                           yFract="0.46535403"
                           z3="14.00204"
                           zFract="0.4828073"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.58869"
                           xFract="0.68827699"
                           y3="1.24366"
                           yFract="0.15675489"
                           z3="14.63873"
                           zFract="0.50476114"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.26987"
                           xFract="0.67995881"
                           y3="3.38517"
                           yFract="0.42667767"
                           z3="14.66236"
                           zFract="0.50557594"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.04429"
                           xFract="0.04466455"
                           y3="0.83604"
                           yFract="0.10537716"
                           z3="15.43591"
                           zFract="0.53224888"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.66406"
                           xFract="0.0287463"
                           y3="2.97771"
                           yFract="0.37532011"
                           z3="15.54675"
                           zFract="0.53607077"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.58026"
                           xFract="0.38092526"
                           y3="0.60718"
                           yFract="0.07653091"
                           z3="16.08613"
                           zFract="0.55466925"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.13918"
                           xFract="0.3825829"
                           y3="2.50002"
                           yFract="0.31511053"
                           z3="16.3000"
                           zFract="0.56204375"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.69193"
                           xFract="0.00325621"
                           y3="2.03989"
                           yFract="0.25711427"
                           z3="13.0061"
                           zFract="0.44846608"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.81187"
                           xFract="0.99980771"
                           y3="2.10171"
                           yFract="0.26490626"
                           z3="0.01273"
                           zFract="0.00043895"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.67947"
                           xFract="0.33497965"
                           y3="3.63383"
                           yFract="0.45801958"
                           z3="0.73996"
                           zFract="0.02551472"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.03962"
                           xFract="0.32332743"
                           y3="1.74099"
                           yFract="0.21943996"
                           z3="0.89928"
                           zFract="0.03100826"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.12479"
                           xFract="0.65845422"
                           y3="3.42075"
                           yFract="0.43116229"
                           z3="1.36174"
                           zFract="0.04695444"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.57866"
                           xFract="0.67965925"
                           y3="1.31684"
                           yFract="0.16597873"
                           z3="1.23628"
                           zFract="0.04262843"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.43596"
                           xFract="0.96996986"
                           y3="3.16197"
                           yFract="0.39854483"
                           z3="2.25835"
                           zFract="0.07787064"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.84854"
                           xFract="0.98311723"
                           y3="1.0874"
                           yFract="0.13705938"
                           z3="2.05659"
                           zFract="0.07091371"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.71725"
                           xFract="0.29403941"
                           y3="2.86137"
                           yFract="0.36065624"
                           z3="2.95989"
                           zFract="0.10206059"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.0888"
                           xFract="0.29047937"
                           y3="0.90224"
                           yFract="0.11372122"
                           z3="3.04967"
                           zFract="0.10515632"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.20392"
                           xFract="0.64101581"
                           y3="2.46586"
                           yFract="0.31080489"
                           z3="3.62486"
                           zFract="0.12498956"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.57753"
                           xFract="0.64021289"
                           y3="0.48191"
                           yFract="0.06074148"
                           z3="3.6010"
                           zFract="0.12416684"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.67543"
                           xFract="0.97818836"
                           y3="2.14901"
                           yFract="0.27086811"
                           z3="4.36556"
                           zFract="0.1505298"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.09172"
                           xFract="0.9841456"
                           y3="0.15029"
                           yFract="0.01894303"
                           z3="4.44028"
                           zFract="0.15310623"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.04394"
                           xFract="0.3108805"
                           y3="1.86972"
                           yFract="0.2356655"
                           z3="5.14381"
                           zFract="0.1773648"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.69925"
                           xFract="0.32363228"
                           y3="3.77059"
                           yFract="0.47525724"
                           z3="5.20123"
                           zFract="0.17934471"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.47459"
                           xFract="0.66415702"
                           y3="1.34312"
                           yFract="0.16929115"
                           z3="5.85372"
                           zFract="0.20184336"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.00396"
                           xFract="0.64947733"
                           y3="3.36179"
                           yFract="0.42373078"
                           z3="5.95159"
                           zFract="0.20521803"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90245"
                           xFract="0.7023647"
                           y3="0.26348"
                           yFract="0.03320986"
                           z3="16.90987"
                           zFract="0.5830728"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.49587"
                           xFract="0.70219862"
                           y3="2.21666"
                           yFract="0.27939493"
                           z3="16.75628"
                           zFract="0.57777683"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.31647"
                           xFract="0.00769465"
                           y3="3.98552"
                           yFract="0.50234771"
                           z3="29.00035"
                           zFract="0.9999672"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
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                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
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                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5;s2s3s5;s3;s4s5s7s8;s3;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15;s13;s14s18;s14s18s19;s15s16s19s20;s9s13s14;s11;s2s4s5;s3s5s24;;;s27;s26s27;s27s28s29;s26s29;s26s29s30s31;s27s28;s28s33;s29s32s33;s33s34s35;s31s32s35;s32s35s36s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;;;s2s4s50;s50;s4s6s50s51s52;s52;s6s52s53s54;s50s51;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s6s10s17s53s56s57s58;s6s55s58s60;s15s17s56s57s60;s56s58s62;s17s58s60s61s62s63;s58s64;s15s19;s62s66;s15s17s21s48s66s67;s62s63s64s67s68;s54s55s58s61s65;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s27;;s29s74s75;s75;s29s31s75s76s77;s77;s31s77s78s79;s75s76;s27s29s33s35s40s76s81;s77s78s80s81;s29s31s35s37s42s81s82;s80s83;s31s37s83s84s85;s40s81s82s84;s81s83s87;s42s72s73s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.240">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.59534"
                           xFract="0.01944079"
                           y3="7.88481"
                           yFract="0.99382671"
                           z3="28.89886"
                           zFract="0.9964677"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.4922"
                           xFract="0.98512022"
                           y3="3.0806"
                           yFract="0.38828869"
                           z3="10.97397"
                           zFract="0.37839578"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.84692"
                           xFract="0.99704408"
                           y3="0.9473"
                           yFract="0.11940073"
                           z3="11.0466"
                           zFract="0.38090015"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.89168"
                           xFract="0.32473468"
                           y3="2.77059"
                           yFract="0.34921404"
                           z3="11.69084"
                           zFract="0.40311433"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.25833"
                           xFract="0.33898795"
                           y3="0.6288"
                           yFract="0.07925597"
                           z3="11.65599"
                           zFract="0.40191266"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.28393"
                           xFract="0.6711857"
                           y3="2.26465"
                           yFract="0.28544374"
                           z3="12.50852"
                           zFract="0.43130892"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.63728"
                           xFract="0.65541556"
                           y3="0.40432"
                           yFract="0.05096179"
                           z3="12.49402"
                           zFract="0.43080895"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09298"
                           xFract="0.00247516"
                           y3="0.08933"
                           yFract="0.01125944"
                           z3="13.25153"
                           zFract="0.45692881"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.06741"
                           xFract="0.32683502"
                           y3="1.74024"
                           yFract="0.21934543"
                           z3="13.9512"
                           zFract="0.48105428"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.70728"
                           xFract="0.33186892"
                           y3="3.69874"
                           yFract="0.46620104"
                           z3="13.99106"
                           zFract="0.4824287"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.59891"
                           xFract="0.6897529"
                           y3="1.24154"
                           yFract="0.15648768"
                           z3="14.63401"
                           zFract="0.50459839"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.26857"
                           xFract="0.68025302"
                           y3="3.38066"
                           yFract="0.42610922"
                           z3="14.66532"
                           zFract="0.505678"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.04698"
                           xFract="0.04479811"
                           y3="0.83801"
                           yFract="0.10562547"
                           z3="15.43606"
                           zFract="0.53225405"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.66408"
                           xFract="0.0292963"
                           y3="2.97228"
                           yFract="0.37463569"
                           z3="15.5450"
                           zFract="0.53601043"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.58575"
                           xFract="0.38147923"
                           y3="0.60841"
                           yFract="0.07668595"
                           z3="16.08601"
                           zFract="0.55466511"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.13321"
                           xFract="0.38210477"
                           y3="2.49745"
                           yFract="0.3147866"
                           z3="16.30125"
                           zFract="0.56208685"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.69299"
                           xFract="0.00376323"
                           y3="2.03616"
                           yFract="0.25664413"
                           z3="13.00433"
                           zFract="0.44840505"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.80673"
                           xFract="0.99863751"
                           y3="2.10702"
                           yFract="0.26557555"
                           z3="0.01618"
                           zFract="0.00055791"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.67593"
                           xFract="0.33380739"
                           y3="3.64112"
                           yFract="0.45893843"
                           z3="0.73913"
                           zFract="0.0254861"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04492"
                           xFract="0.3232257"
                           y3="1.74849"
                           yFract="0.22038528"
                           z3="0.90284"
                           zFract="0.03113102"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.11688"
                           xFract="0.65721116"
                           y3="3.42339"
                           yFract="0.43149504"
                           z3="1.3533"
                           zFract="0.04666342"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.57484"
                           xFract="0.67781211"
                           y3="1.33048"
                           yFract="0.16769796"
                           z3="1.23479"
                           zFract="0.04257706"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.44712"
                           xFract="0.97080458"
                           y3="3.16736"
                           yFract="0.3992242"
                           z3="2.25521"
                           zFract="0.07776237"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.85065"
                           xFract="0.98268507"
                           y3="1.09427"
                           yFract="0.1379253"
                           z3="2.06166"
                           zFract="0.07108853"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.72076"
                           xFract="0.29375191"
                           y3="2.86852"
                           yFract="0.36155745"
                           z3="2.9599"
                           zFract="0.10206094"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.0916"
                           xFract="0.28991059"
                           y3="0.91131"
                           yFract="0.11486443"
                           z3="3.05532"
                           zFract="0.10535113"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.20261"
                           xFract="0.64081975"
                           y3="2.4662"
                           yFract="0.31084775"
                           z3="3.61978"
                           zFract="0.1248144"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.57372"
                           xFract="0.64009932"
                           y3="0.47837"
                           yFract="0.06029529"
                           z3="3.59829"
                           zFract="0.1240734"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.68341"
                           xFract="0.97935738"
                           y3="2.14719"
                           yFract="0.27063871"
                           z3="4.35868"
                           zFract="0.15029257"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.10034"
                           xFract="0.98452345"
                           y3="0.1571"
                           yFract="0.01980139"
                           z3="4.43504"
                           zFract="0.15292555"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.04061"
                           xFract="0.31128803"
                           y3="1.8616"
                           yFract="0.23464203"
                           z3="5.14309"
                           zFract="0.17733997"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.69759"
                           xFract="0.32411598"
                           y3="3.76376"
                           yFract="0.47439637"
                           z3="5.1929"
                           zFract="0.17905748"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.47601"
                           xFract="0.66506747"
                           y3="1.33583"
                           yFract="0.16837229"
                           z3="5.85183"
                           zFract="0.20177819"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.00357"
                           xFract="0.64970646"
                           y3="3.35904"
                           yFract="0.42338416"
                           z3="5.94609"
                           zFract="0.20502839"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
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                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
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                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
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                     <bond atomRefs2="a82 a87" order="S"/>
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                     <bond atomRefs2="a83 a85" order="S"/>
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                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s4s5;s2s3s5;s3;s4s5s7s8;s3;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14;s10s15;s13;s14s18;s14s18s19;s14s15s16s19s20;s9s13s14;s11;s2s4s5;s3s5s24;;;s27;s26s27;s27s28s29;s26s29;s26s29s30s31;s27s28;s28s33;s29s32s33;s33s34s35;s31s32s35;s32s35s36s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;;;s2s4s50;s50;s4s6s50s51s52;s52;s6s52s53s54;s50s51;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s6s10s17s53s56s57s58;s6s55s58s60;s15s17s56s57s60;s56s58s62;s17s58s60s61s62s63;s58s64;s15s19;s62s66;s15s17s21s48s66s67;s62s63s64s67s68;s54s55s58s61s65;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s27;;s29s74s75;s75;s29s31s75s76s77;s77;s31s77s78s79;s75s76;s27s29s33s35s40s76s81;s77s78s80s81;s29s31s35s37s42s81s82;s80s83;s31s37s80s83s85;s40s81s82s84;s81s83s87;s42s72s73s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.241">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.58826"
                           xFract="0.01751069"
                           y3="7.89528"
                           yFract="0.99514639"
                           z3="28.89471"
                           zFract="0.9963246"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.4889"
                           xFract="0.98578052"
                           y3="3.07001"
                           yFract="0.3869539"
                           z3="10.98284"
                           zFract="0.37870163"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.86052"
                           xFract="0.99826383"
                           y3="0.95186"
                           yFract="0.11997548"
                           z3="11.05062"
                           zFract="0.38103876"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.89601"
                           xFract="0.32636651"
                           y3="2.75971"
                           yFract="0.34784269"
                           z3="11.69573"
                           zFract="0.40328294"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.26617"
                           xFract="0.33932191"
                           y3="0.63509"
                           yFract="0.08004878"
                           z3="11.66209"
                           zFract="0.40212299"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.29307"
                           xFract="0.67218841"
                           y3="2.2659"
                           yFract="0.2856013"
                           z3="12.5030"
                           zFract="0.43111859"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.64756"
                           xFract="0.65632614"
                           y3="0.40788"
                           yFract="0.0514105"
                           z3="12.49546"
                           zFract="0.4308586"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1026"
                           xFract="0.00410586"
                           y3="0.08494"
                           yFract="0.01070611"
                           z3="13.24882"
                           zFract="0.45683536"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.07661"
                           xFract="0.32794397"
                           y3="1.74051"
                           yFract="0.21937946"
                           z3="13.94897"
                           zFract="0.48097738"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.71454"
                           xFract="0.33212319"
                           y3="3.70511"
                           yFract="0.46700394"
                           z3="13.98006"
                           zFract="0.4820494"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.60929"
                           xFract="0.69118907"
                           y3="1.24001"
                           yFract="0.15629483"
                           z3="14.63014"
                           zFract="0.50446495"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.26716"
                           xFract="0.68063147"
                           y3="3.37518"
                           yFract="0.4254185"
                           z3="14.66801"
                           zFract="0.50577075"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.04948"
                           xFract="0.04474788"
                           y3="0.84157"
                           yFract="0.10607418"
                           z3="15.43606"
                           zFract="0.53225405"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.66403"
                           xFract="0.02984774"
                           y3="2.96675"
                           yFract="0.37393868"
                           z3="15.54292"
                           zFract="0.53593871"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.59035"
                           xFract="0.38191724"
                           y3="0.6097"
                           yFract="0.07684854"
                           z3="16.08607"
                           zFract="0.55466718"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.12671"
                           xFract="0.38147851"
                           y3="2.4957"
                           yFract="0.31456602"
                           z3="16.3019"
                           zFract="0.56210926"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.69403"
                           xFract="0.00426879"
                           y3="2.03242"
                           yFract="0.25617273"
                           z3="13.00412"
                           zFract="0.44839781"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.80139"
                           xFract="0.99745874"
                           y3="2.11217"
                           yFract="0.26622467"
                           z3="0.0199"
                           zFract="0.00068618"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.67266"
                           xFract="0.3326473"
                           y3="3.64862"
                           yFract="0.45988375"
                           z3="0.73821"
                           zFract="0.02545438"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05027"
                           xFract="0.32310595"
                           y3="1.75623"
                           yFract="0.22136086"
                           z3="0.90585"
                           zFract="0.03123481"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.10874"
                           xFract="0.65594575"
                           y3="3.42597"
                           yFract="0.43182024"
                           z3="1.34484"
                           zFract="0.04637171"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.57045"
                           xFract="0.67580987"
                           y3="1.34496"
                           yFract="0.16952307"
                           z3="1.23338"
                           zFract="0.04252844"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.45831"
                           xFract="0.971641"
                           y3="3.17277"
                           yFract="0.3999061"
                           z3="2.25137"
                           zFract="0.07762996"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.8528"
                           xFract="0.98218828"
                           y3="1.10183"
                           yFract="0.13887818"
                           z3="2.06755"
                           zFract="0.07129163"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.72515"
                           xFract="0.29361545"
                           y3="2.87525"
                           yFract="0.36240572"
                           z3="2.96003"
                           zFract="0.10206542"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.09527"
                           xFract="0.28953899"
                           y3="0.91949"
                           yFract="0.11589547"
                           z3="3.06008"
                           zFract="0.10551527"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.20126"
                           xFract="0.64069739"
                           y3="2.46576"
                           yFract="0.31079229"
                           z3="3.61451"
                           zFract="0.12463268"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.57029"
                           xFract="0.64004175"
                           y3="0.47474"
                           yFract="0.05983775"
                           z3="3.59535"
                           zFract="0.12397202"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.69057"
                           xFract="0.98041203"
                           y3="2.1455"
                           yFract="0.27042569"
                           z3="4.35271"
                           zFract="0.15008671"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.10877"
                           xFract="0.98488087"
                           y3="0.16388"
                           yFract="0.02065596"
                           z3="4.42906"
                           zFract="0.15271935"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.03737"
                           xFract="0.31178029"
                           y3="1.85275"
                           yFract="0.23352655"
                           z3="5.1427"
                           zFract="0.17732653"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.6956"
                           xFract="0.32457203"
                           y3="3.7568"
                           yFract="0.47351911"
                           z3="5.18423"
                           zFract="0.17875853"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.47714"
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                     <bond atomRefs2="a79 a80" order="S"/>
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                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
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                     <bond atomRefs2="a84 a89" order="S"/>
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                     <bond atomRefs2="a85 a86" order="S"/>
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                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
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                     <bond atomRefs2="a87 a92" order="S"/>
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                     <bond atomRefs2="a88 a89" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.242">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.58137"
                           xFract="0.01555062"
                           y3="7.90628"
                           yFract="0.99653286"
                           z3="28.89074"
                           zFract="0.99618771"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.4861"
                           xFract="0.98654794"
                           y3="3.05897"
                           yFract="0.38556238"
                           z3="10.99193"
                           zFract="0.37901506"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.8747"
                           xFract="0.9994937"
                           y3="0.95703"
                           yFract="0.12062713"
                           z3="11.05399"
                           zFract="0.38115497"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.89984"
                           xFract="0.32797086"
                           y3="2.74849"
                           yFract="0.34642849"
                           z3="11.70162"
                           zFract="0.40348603"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.27374"
                           xFract="0.33955094"
                           y3="0.64209"
                           yFract="0.08093108"
                           z3="11.6692"
                           zFract="0.40236815"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.3023"
                           xFract="0.67309839"
                           y3="2.26818"
                           yFract="0.28588867"
                           z3="12.49762"
                           zFract="0.43093308"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.65784"
                           xFract="0.65726293"
                           y3="0.41118"
                           yFract="0.05182644"
                           z3="12.49702"
                           zFract="0.43091239"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11174"
                           xFract="0.00573476"
                           y3="0.07998"
                           yFract="0.01008094"
                           z3="13.24652"
                           zFract="0.45675606"/>
                     <atom elementType="Cu"
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                           xFract="0.32909039"
                           y3="1.74069"
                           yFract="0.21940214"
                           z3="13.94636"
                           zFract="0.48088739"/>
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                           id="a15"
                           x3="5.72196"
                           xFract="0.33244058"
                           y3="3.71105"
                           yFract="0.46775263"
                           z3="13.96907"
                           zFract="0.48167046"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.61974"
                           xFract="0.69257238"
                           y3="1.23909"
                           yFract="0.15617887"
                           z3="14.62718"
                           zFract="0.50436289"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.26564"
                           xFract="0.68109313"
                           y3="3.36874"
                           yFract="0.42460678"
                           z3="14.67034"
                           zFract="0.5058511"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.0518"
                           xFract="0.04452115"
                           y3="0.84666"
                           yFract="0.10671574"
                           z3="15.43593"
                           zFract="0.53224957"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.66397"
                           xFract="0.03040703"
                           y3="2.96113"
                           yFract="0.37323031"
                           z3="15.54051"
                           zFract="0.53585561"/>
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                           id="a20"
                           x3="3.59404"
                           xFract="0.38224185"
                           y3="0.6110"
                           yFract="0.0770124"
                           z3="16.08627"
                           zFract="0.55467408"/>
                     <atom elementType="Cu"
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                           x3="5.11979"
                           xFract="0.38071365"
                           y3="2.49481"
                           yFract="0.31445385"
                           z3="16.30194"
                           zFract="0.56211064"/>
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                           xFract="0.0047721"
                           y3="2.02869"
                           yFract="0.25570259"
                           z3="13.00559"
                           zFract="0.4484485"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a26"
                           x3="9.79589"
                           xFract="0.99627836"
                           y3="2.11714"
                           yFract="0.26685111"
                           z3="0.02389"
                           zFract="0.00082376"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.66968"
                           xFract="0.33150386"
                           y3="3.65631"
                           yFract="0.46085303"
                           z3="0.73715"
                           zFract="0.02541783"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05558"
                           xFract="0.3229631"
                           y3="1.76415"
                           yFract="0.22235912"
                           z3="0.90827"
                           zFract="0.03131825"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.10046"
                           xFract="0.6546701"
                           y3="3.42848"
                           yFract="0.4321366"
                           z3="1.33642"
                           zFract="0.04608138"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.56553"
                           xFract="0.67367059"
                           y3="1.36015"
                           yFract="0.17143766"
                           z3="1.2321"
                           zFract="0.0424843"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.46942"
                           xFract="0.97246249"
                           y3="3.17823"
                           yFract="0.40059429"
                           z3="2.24683"
                           zFract="0.07747342"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.85497"
                           xFract="0.98163245"
                           y3="1.1100"
                           yFract="0.13990796"
                           z3="2.07416"
                           zFract="0.07151955"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.7304"
                           xFract="0.29363863"
                           y3="2.88145"
                           yFract="0.36318719"
                           z3="2.96028"
                           zFract="0.10207404"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.09982"
                           xFract="0.28937086"
                           y3="0.92673"
                           yFract="0.11680802"
                           z3="3.06379"
                           zFract="0.10564319"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.19992"
                           xFract="0.64065594"
                           y3="2.46453"
                           yFract="0.31063726"
                           z3="3.60908"
                           zFract="0.12444545"/>
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                     <bond atomRefs2="a86 a89" order="S"/>
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                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
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                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
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               </molecule>
               <molecule id="calculation.position.243">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="6.57467"
                           xFract="0.01356662"
                           y3="7.91775"
                           yFract="0.99797858"
                           z3="28.88707"
                           zFract="0.99606117"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.48387"
                           xFract="0.987415"
                           y3="3.04764"
                           yFract="0.38413431"
                           z3="11.00109"
                           zFract="0.37933091"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.79191"
                           xFract="0.00072578"
                           y3="0.96269"
                           yFract="0.12134053"
                           z3="11.05662"
                           zFract="0.38124565"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.90315"
                           xFract="0.32953217"
                           y3="2.73706"
                           yFract="0.34498781"
                           z3="11.70842"
                           zFract="0.40372051"/>
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                           id="a9"
                           x3="3.28105"
                           xFract="0.33968433"
                           y3="0.64972"
                           yFract="0.08189279"
                           z3="11.67726"
                           zFract="0.40264607"/>
                     <atom elementType="Cu"
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                           xFract="0.67391964"
                           y3="2.27145"
                           yFract="0.28630084"
                           z3="12.49244"
                           zFract="0.43075447"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
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                           xFract="0.65822884"
                           y3="0.41413"
                           yFract="0.05219827"
                           z3="12.49868"
                           zFract="0.43096963"/>
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                           x3="0.12031"
                           xFract="0.00734671"
                           y3="0.07449"
                           yFract="0.00938896"
                           z3="13.24464"
                           zFract="0.45669123"/>
                     <atom elementType="Cu"
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                           xFract="0.3302698"
                           y3="1.7408"
                           yFract="0.21941601"
                           z3="13.94344"
                           zFract="0.4807867"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.7295"
                           xFract="0.3328222"
                           y3="3.7165"
                           yFract="0.46843957"
                           z3="13.95816"
                           zFract="0.48129427"/>
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                           id="a16"
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                           xFract="0.6938999"
                           y3="1.23876"
                           yFract="0.15613728"
                           z3="14.62517"
                           zFract="0.50429358"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.26402"
                           xFract="0.68163722"
                           y3="3.36136"
                           yFract="0.42367658"
                           z3="14.67223"
                           zFract="0.50591626"/>
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                           id="a18"
                           x3="1.05396"
                           xFract="0.04412643"
                           y3="0.85322"
                           yFract="0.10754258"
                           z3="15.43567"
                           zFract="0.5322406"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.66391"
                           xFract="0.03097538"
                           y3="2.95542"
                           yFract="0.37251061"
                           z3="15.53772"
                           zFract="0.53575941"/>
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                           x3="3.59681"
                           xFract="0.38245689"
                           y3="0.61226"
                           yFract="0.07717121"
                           z3="16.08661"
                           zFract="0.5546858"/>
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                           x3="5.11256"
                           xFract="0.37982279"
                           y3="2.49479"
                           yFract="0.31445132"
                           z3="16.30134"
                           zFract="0.56208995"/>
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                           x3="1.69612"
                           xFract="0.0052771"
                           y3="2.02498"
                           yFract="0.25523497"
                           z3="13.00886"
                           zFract="0.44856125"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.6666669"
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                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a26"
                           x3="9.79026"
                           xFract="0.99510411"
                           y3="2.12189"
                           yFract="0.26744981"
                           z3="0.02814"
                           zFract="0.0009703"/>
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                           x3="5.6670"
                           xFract="0.33037932"
                           y3="3.66418"
                           yFract="0.46184499"
                           z3="0.7359"
                           zFract="0.02537472"/>
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                           id="a28"
                           x3="4.06079"
                           xFract="0.32279682"
                           y3="1.77218"
                           yFract="0.22337125"
                           z3="0.91008"
                           zFract="0.03138066"/>
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                           id="a29"
                           x3="8.09214"
                           xFract="0.6534006"
                           y3="3.43088"
                           yFract="0.43243911"
                           z3="1.32813"
                           zFract="0.04579553"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.56015"
                           xFract="0.67141804"
                           y3="1.3759"
                           yFract="0.17342284"
                           z3="1.23098"
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                     <bond atomRefs2="a95 a96" order="S"/>
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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               <molecule id="calculation.position.244">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.56817"
                           xFract="0.01156598"
                           y3="7.92963"
                           yFract="0.99947597"
                           z3="28.88378"
                           zFract="0.99594773"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                           x3="10.48225"
                           xFract="0.9883705"
                           y3="3.03618"
                           yFract="0.38268985"
                           z3="11.0102"
                           zFract="0.37964503"/>
                     <atom elementType="Cu"
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                           x3="0.80679"
                           xFract="0.00195336"
                           y3="0.96874"
                           yFract="0.12210309"
                           z3="11.05845"
                           zFract="0.38130875"/>
                     <atom elementType="Cu"
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                           x3="4.90595"
                           xFract="0.3310426"
                           y3="2.72551"
                           yFract="0.34353201"
                           z3="11.71606"
                           zFract="0.40398394"/>
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                           xFract="0.33973543"
                           y3="0.65786"
                           yFract="0.08291878"
                           z3="11.68624"
                           zFract="0.40295571"/>
                     <atom elementType="Cu"
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                           y3="2.27564"
                           yFract="0.28682896"
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                           zFract="0.43058447"/>
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                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.65922598"
                           y3="0.41666"
                           yFract="0.05251716"
                           z3="12.50047"
                           zFract="0.43103135"/>
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                           y3="0.0685"
                           yFract="0.00863396"
                           z3="13.24318"
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                           y3="1.74082"
                           yFract="0.21941853"
                           z3="13.94025"
                           zFract="0.48067671"/>
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                           x3="5.73715"
                           xFract="0.33327185"
                           y3="3.72141"
                           yFract="0.46905844"
                           z3="13.94738"
                           zFract="0.48092256"/>
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                           y3="1.23901"
                           yFract="0.15616879"
                           z3="14.62412"
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                           x3="8.26231"
                           xFract="0.68226196"
                           y3="3.35307"
                           yFract="0.42263169"
                           z3="14.67361"
                           zFract="0.50596385"/>
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                           x3="1.05599"
                           xFract="0.0435765"
                           y3="0.86116"
                           yFract="0.10854337"
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                           zFract="0.53222819"/>
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                           x3="2.66388"
                           xFract="0.03155652"
                           y3="2.94962"
                           yFract="0.37177956"
                           z3="15.53454"
                           zFract="0.53564976"/>
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                           y3="0.61341"
                           yFract="0.07731616"
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                           zFract="0.55470097"/>
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                           y3="2.49566"
                           yFract="0.31456098"
                           z3="16.30008"
                           zFract="0.5620465"/>
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                           y3="2.02134"
                           yFract="0.25477617"
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                           zFract="0.44873986"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.0000"
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                           zFract="0.30585662"/>
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                           yFract="0.29166649"
                           z3="8.13106"
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           xFract="0.03215212"
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                           xFract="0.99279834"
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                           xFract="0.00650096"
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                           xFract="0.68374422"
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                           xFract="0.03276242"
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                           yFract="0.37029225"
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                           xFract="0.38250297"
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                           yFract="0.0775443"
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                           xFract="0.37653316"
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                           yFract="0.31511935"
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                           xFract="0.00677469"
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                           yFract="0.2538863"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           xFract="0.6666669"
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                           yFract="0.0416661"
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                           xFract="0.99168299"
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                           yFract="0.2690556"
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                           yFract="0.43325083"
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                           xFract="0.98336797"
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                           xFract="0.3351484"
                           y3="2.69143"
                           yFract="0.33923646"
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                           yFract="0.08623246"
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                           xFract="-0.00000002"
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                           yFract="0.25000039"
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                           yFract="0.05306797"
                           z3="12.50672"
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                           xFract="0.01343553"
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                           yFract="0.00604629"
                           z3="13.2412"
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                           xFract="0.33524988"
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                           yFract="0.21935803"
                           z3="13.92982"
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                           xFract="0.33504954"
                           y3="3.73228"
                           yFract="0.47042853"
                           z3="13.91642"
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                           xFract="0.69851576"
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                           yFract="0.15668431"
                           z3="14.62689"
                           zFract="0.50435289"/>
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                           xFract="0.68459279"
                           y3="3.32339"
                           yFract="0.41889072"
                           z3="14.67404"
                           zFract="0.50597868"/>
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                           xFract="0.04116293"
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                           yFract="0.11242171"
                           z3="15.43371"
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                           xFract="0.0333891"
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                           yFract="0.36953977"
                           z3="15.52256"
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                           xFract="0.38233682"
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                           yFract="0.07761614"
                           z3="16.08887"
                           zFract="0.55476373"/>
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                           xFract="0.37527344"
                           y3="2.50363"
                           yFract="0.31556555"
                           z3="16.29238"
                           zFract="0.561781"/>
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                           xFract="0.00726741"
                           y3="2.0109"
                           yFract="0.25346028"
                           z3="13.04178"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           z3="8.13106"
                           zFract="0.2803688"/>
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                           xFract="0.99060057"
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                           yFract="0.26951944"
                           z3="0.04754"
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                           xFract="0.32606025"
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                           yFract="0.46602584"
                           z3="0.72811"
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                           xFract="0.3218483"
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                           yFract="0.22740967"
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                           yFract="0.43348022"
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                           xFract="0.66171948"
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                           yFract="0.18169758"
                           z3="1.2287"
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                           y3="3.20638"
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                           y3="1.15707"
                           yFract="0.14584081"
                           z3="2.11476"
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                           xFract="0.29637238"
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                           yFract="0.36555428"
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                           zFract="0.10217231"/>
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                           xFract="0.29177173"
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                           zFract="0.10560181"/>
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                           yFract="0.05692867"
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                           zFract="0.12320551"/>
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                           xFract="0.98343956"
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                           yFract="0.27012697"
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                           zFract="0.14959777"/>
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                           yFract="0.02530191"
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                           z3="5.14928"
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                           xFract="0.66987708"
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                           xFract="0.65420301"
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                           xFract="0.00603399"
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                           xFract="-0.00000028"
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                           xFract="0.33333308"
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                           yFract="0.41666606"
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                           xFract="0.66666641"
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                           yFract="0.16666693"
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                           xFract="0.99287507"
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                           yFract="0.37710236"
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                           yFract="0.12537139"
                           z3="11.05744"
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                           xFract="0.33634957"
                           y3="2.68062"
                           yFract="0.33787393"
                           z3="11.75255"
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                           xFract="0.3393744"
                           y3="0.6931"
                           yFract="0.08736054"
                           z3="11.72983"
                           zFract="0.40445875"/>
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                           xFract="0.67680778"
                           y3="2.30004"
                           yFract="0.28990441"
                           z3="12.47096"
                           zFract="0.43001381"/>
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                           xFract="-0.00000002"
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                           yFract="0.25000039"
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                           xFract="0.66362083"
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                           yFract="0.05309192"
                           z3="12.50913"
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                           xFract="0.01482396"
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                           yFract="0.00509341"
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                           xFract="0.33654416"
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                           yFract="0.21931013"
                           z3="13.92634"
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                           xFract="0.33578828"
                           y3="3.73447"
                           yFract="0.47070456"
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                           xFract="0.69946976"
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                           yFract="0.15698303"
                           z3="14.62973"
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                           xFract="0.68550579"
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                           yFract="0.41747778"
                           z3="14.67285"
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                           xFract="0.04016984"
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                           yFract="0.11394558"
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                           zFract="0.5321506"/>
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                           xFract="0.37395418"
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                           zFract="0.56164721"/>
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                           xFract="0.00775622"
                           y3="2.00762"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           xFract="0.6666669"
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                           xFract="0.32501851"
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                           yFract="0.22837642"
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                           xFract="0.64758799"
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                           xFract="0.97632656"
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                           yFract="0.14710376"
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                           yFract="0.36562613"
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                           xFract="0.64222713"
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                  </formula>
               </molecule>
               <molecule id="calculation.position.249">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06104"
                           xFract="0.00158698"
                           y3="0.05902"
                           yFract="0.00743907"
                           z3="28.8762"
                           zFract="0.99568636"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.48436"
                           xFract="0.99411446"
                           y3="2.9818"
                           yFract="0.37583563"
                           z3="11.05056"
                           zFract="0.3810367"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.88032"
                           xFract="0.00777307"
                           y3="1.00108"
                           yFract="0.12617933"
                           z3="11.05521"
                           zFract="0.38119703"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.91279"
                           xFract="0.33745742"
                           y3="2.67027"
                           yFract="0.33656939"
                           z3="11.76251"
                           zFract="0.40558559"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.31986"
                           xFract="0.33921266"
                           y3="0.70193"
                           yFract="0.08847351"
                           z3="11.7422"
                           zFract="0.40488528"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.36754"
                           xFract="0.67718847"
                           y3="2.30752"
                           yFract="0.29084721"
                           z3="12.4678"
                           zFract="0.42990485"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.72696"
                           xFract="0.66483806"
                           y3="0.42071"
                           yFract="0.05302764"
                           z3="12.51173"
                           zFract="0.43141961"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.15732"
                           xFract="0.0161433"
                           y3="0.03258"
                           yFract="0.00410649"
                           z3="13.24151"
                           zFract="0.45658331"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.1560"
                           xFract="0.33785525"
                           y3="1.73945"
                           yFract="0.21924585"
                           z3="13.92304"
                           zFract="0.48008329"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.7759"
                           xFract="0.33659827"
                           y3="3.73588"
                           yFract="0.47088228"
                           z3="13.89764"
                           zFract="0.47920746"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.69009"
                           xFract="0.70033269"
                           y3="1.24829"
                           yFract="0.15733847"
                           z3="14.63348"
                           zFract="0.50458012"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.2535"
                           xFract="0.68647584"
                           y3="3.30049"
                           yFract="0.41600433"
                           z3="14.67098"
                           zFract="0.50587316"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.06528"
                           xFract="0.03911839"
                           y3="0.91675"
                           yFract="0.11555011"
                           z3="15.43237"
                           zFract="0.53212681"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.66493"
                           xFract="0.034684"
                           y3="2.91989"
                           yFract="0.36803229"
                           z3="15.51251"
                           zFract="0.53489014"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.5944"
                           xFract="0.38177508"
                           y3="0.61607"
                           yFract="0.07765144"
                           z3="16.09037"
                           zFract="0.55481545"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.06906"
                           xFract="0.37258726"
                           y3="2.51327"
                           yFract="0.3167806"
                           z3="16.28397"
                           zFract="0.56149101"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.70335"
                           xFract="0.00824113"
                           y3="2.00444"
                           yFract="0.25264604"
                           z3="13.07062"
                           zFract="0.45069081"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.75593"
                           xFract="0.98856544"
                           y3="2.14469"
                           yFract="0.2703236"
                           z3="0.05841"
                           zFract="0.00201405"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.65664"
                           xFract="0.32398859"
                           y3="3.71487"
                           yFract="0.46823412"
                           z3="0.72203"
                           zFract="0.02489647"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08631"
                           xFract="0.32119814"
                           y3="1.81929"
                           yFract="0.22930914"
                           z3="0.90663"
                           zFract="0.0312617"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.04646"
                           xFract="0.64661985"
                           y3="3.44218"
                           yFract="0.4338634"
                           z3="1.2844"
                           zFract="0.04428767"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.52162"
                           xFract="0.65678095"
                           y3="1.47387"
                           yFract="0.1857713"
                           z3="1.22921"
                           zFract="0.04238465"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.53609"
                           xFract="0.97670094"
                           y3="3.21785"
                           yFract="0.40558812"
                           z3="2.2006"
                           zFract="0.07587935"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.86995"
                           xFract="0.97671542"
                           y3="1.17711"
                           yFract="0.14836672"
                           z3="2.13252"
                           zFract="0.07353187"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.7866"
                           xFract="0.29869757"
                           y3="2.90011"
                           yFract="0.36553916"
                           z3="2.96464"
                           zFract="0.10222438"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.15575"
                           xFract="0.29413529"
                           y3="0.94798"
                           yFract="0.11948644"
                           z3="3.0519"
                           zFract="0.10523321"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.19441"
                           xFract="0.64278573"
                           y3="2.43666"
                           yFract="0.30712443"
                           z3="3.56867"
                           zFract="0.12305206"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.56041"
                           xFract="0.64195655"
                           y3="0.44365"
                           yFract="0.05591907"
                           z3="3.5643"
                           zFract="0.12290138"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.7132"
                           xFract="0.98309281"
                           y3="2.14663"
                           yFract="0.27056812"
                           z3="4.34203"
                           zFract="0.14971845"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.16507"
                           xFract="0.98717114"
                           y3="0.21012"
                           yFract="0.0264842"
                           z3="4.36002"
                           zFract="0.15033877"/>
                     <atom elementType="Cu"
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                           x3="4.02008"
                           xFract="0.31872014"
                           y3="1.76275"
                           yFract="0.22218266"
                           z3="5.15534"
                           zFract="0.17776237"/>
                     <atom elementType="Cu"
                           id="a40"
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                           xFract="0.32752367"
                           y3="3.70051"
                           yFract="0.46642414"
                           z3="5.11557"
                           zFract="0.17639105"/>
                     <atom elementType="Cu"
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                           xFract="0.6706743"
                           y3="1.28281"
                           yFract="0.16168948"
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                           zFract="0.20148165"/>
                     <atom elementType="Cu"
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                           xFract="0.656199"
                           y3="3.33197"
                           yFract="0.41997217"
                           z3="5.88045"
                           zFract="0.20276504"/>
                     <atom elementType="Cu"
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                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88538"
                           xFract="0.69794851"
                           y3="0.28637"
                           yFract="0.03609499"
                           z3="16.96067"
                           zFract="0.58482445"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.61077"
                           xFract="0.71100785"
                           y3="2.27002"
                           yFract="0.28612059"
                           z3="16.72442"
                           zFract="0.57667826"/>
                     <atom elementType="Cu"
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                           x3="3.32583"
                           xFract="0.00546253"
                           y3="4.01912"
                           yFract="0.50658276"
                           z3="0.01527"
                           zFract="0.00052653"/>
                     <atom elementType="Cu"
                           id="a50"
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.76148"
                           xFract="0.99785703"
                           y3="6.95832"
                           yFract="0.87704895"
                           z3="11.08727"
                           zFract="0.3823025"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.24459"
                           xFract="0.99917562"
                           y3="5.08744"
                           yFract="0.64123724"
                           z3="10.9242"
                           zFract="0.37667965"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.01302"
                           xFract="0.31875773"
                           y3="6.65271"
                           yFract="0.83852888"
                           z3="11.78226"
                           zFract="0.4062666"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.56994"
                           xFract="0.34238984"
                           y3="4.65094"
                           yFract="0.58621938"
                           z3="11.79348"
                           zFract="0.40665348"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.43354"
                           xFract="0.65753761"
                           y3="6.25747"
                           yFract="0.78871157"
                           z3="12.38449"
                           zFract="0.42703222"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.84503"
                           xFract="0.64719607"
                           y3="4.41451"
                           yFract="0.55641898"
                           z3="12.57128"
                           zFract="0.43347296"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.27419"
                           xFract="0.98058551"
                           y3="4.08331"
                           yFract="0.51467347"
                           z3="13.12895"
                           zFract="0.4527021"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.36334"
                           xFract="0.33887299"
                           y3="5.65753"
                           yFract="0.71309321"
                           z3="13.96785"
                           zFract="0.48162839"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="9.01215"
                           xFract="0.35242633"
                           y3="7.54249"
                           yFract="0.9506796"
                           z3="13.95583"
                           zFract="0.48121393"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.92962"
                           xFract="0.68530105"
                           y3="5.36496"
                           yFract="0.67621675"
                           z3="14.77063"
                           zFract="0.50930922"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.61985"
                           xFract="0.7129086"
                           y3="7.16127"
                           yFract="0.90262941"
                           z3="14.70091"
                           zFract="0.50690519"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="4.34783"
                           xFract="0.03514916"
                           y3="4.9764"
                           yFract="0.6272414"
                           z3="15.41837"
                           zFract="0.53164408"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="5.86035"
                           xFract="0.02774096"
                           y3="6.90232"
                           yFract="0.86999053"
                           z3="15.54795"
                           zFract="0.53611215"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.68466"
                           xFract="0.3705159"
                           y3="4.51251"
                           yFract="0.56877122"
                           z3="16.24578"
                           zFract="0.56017418"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="8.33202"
                           xFract="0.36297405"
                           y3="6.6049"
                           yFract="0.83250276"
                           z3="16.04985"
                           zFract="0.55341827"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="12.87705"
                           xFract="0.99143678"
                           y3="5.93879"
                           yFract="0.74854412"
                           z3="13.07357"
                           zFract="0.45079253"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="3.23896"
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                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s3s7s8;s4s5s8;s3s7;s5s8s9s10;s7;s8s9s12;s8s10s14;s10s12s14;s10s15s16;s13;s14s18;s14s18s19;s14s16s19s20;s7s9s13s14s18;s7s11;s2s4s5;s3s5s24;;;s27;s26s27;s27s28s29;s26s29;s26s29s30s31;s27s28;s28s33;s29s30s32s33;s33s34s35;s31s32s35;s32s35s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s27s28;;s2s4s50;s50;s4s6s50s51s52;s52;s52s53s54;s50s51s53;s2s4s8s10s15s51s56;s52s53s55s56;s2s51;s4s6s10s17s53s56s57s58;s6s55s58s60;s15s17s56s57s60;s56s58s62;s17s58s60s61s63;s64;s15s19;s62s66;s15s17s21s48s62s66s67;s62s63s64s67s68;s54s55s58s61s65;s2s3s11s44s46s59;s50s52s53;s4s24s42s51s53s72;;;s27s29s75;s75;s29s31s75s76s77;s77;s31s77s78s79;s75s76s78;s27s29s33s35s40s76;s77s78s80s81;s31s35s37s42s81s82s83;s79s80;s31s37s80s85;s40s81s82s84;s81s83s87;s42s72s73s84s86s87s88;s72s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s91s92;s50s51s72s73s87s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.250">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.15322"
                           xFract="0.99963598"
                           y3="0.07199"
                           yFract="0.00907385"
                           z3="28.87698"
                           zFract="0.99571325"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.48689"
                           xFract="0.99537576"
                           y3="2.97239"
                           yFract="0.37464956"
                           z3="11.05695"
                           zFract="0.38125703"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.89391"
                           xFract="0.00882824"
                           y3="1.00726"
                           yFract="0.12695828"
                           z3="11.05232"
                           zFract="0.38109738"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.91297"
                           xFract="0.33846581"
                           y3="2.66049"
                           yFract="0.33533668"
                           z3="11.77252"
                           zFract="0.40593075"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.32556"
                           xFract="0.33905345"
                           y3="0.71049"
                           yFract="0.08955244"
                           z3="11.75497"
                           zFract="0.40532561"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.3766"
                           xFract="0.67752387"
                           y3="2.31529"
                           yFract="0.29182657"
                           z3="12.46509"
                           zFract="0.4298114"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.73625"
                           xFract="0.66611139"
                           y3="0.41946"
                           yFract="0.05287008"
                           z3="12.51451"
                           zFract="0.43151547"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16085"
                           xFract="0.01739197"
                           y3="0.02452"
                           yFract="0.00309058"
                           z3="13.2420"
                           zFract="0.4566002"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.16618"
                           xFract="0.33917799"
                           y3="1.7388"
                           yFract="0.21916392"
                           z3="13.92003"
                           zFract="0.4799795"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.78353"
                           xFract="0.33748206"
                           y3="3.73646"
                           yFract="0.47095539"
                           z3="13.88902"
                           zFract="0.47891024"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.69895"
                           xFract="0.70110016"
                           y3="1.25153"
                           yFract="0.15774685"
                           z3="14.63808"
                           zFract="0.50473873"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.25191"
                           xFract="0.68749453"
                           y3="3.28844"
                           yFract="0.41448551"
                           z3="14.66846"
                           zFract="0.50578627"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.06725"
                           xFract="0.03803268"
                           y3="0.92993"
                           yFract="0.11721136"
                           z3="15.43166"
                           zFract="0.53210233"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.66546"
                           xFract="0.03534639"
                           y3="2.91397"
                           yFract="0.36728611"
                           z3="15.50686"
                           zFract="0.53469532"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.59105"
                           xFract="0.38139464"
                           y3="0.61574"
                           yFract="0.07760984"
                           z3="16.09118"
                           zFract="0.55484338"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.06263"
                           xFract="0.37118515"
                           y3="2.5193"
                           yFract="0.31754064"
                           z3="16.27881"
                           zFract="0.56131309"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.70474"
                           xFract="0.00872235"
                           y3="2.00137"
                           yFract="0.25225909"
                           z3="13.08797"
                           zFract="0.45128906"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.75049"
                           xFract="0.98762238"
                           y3="2.14738"
                           yFract="0.27066266"
                           z3="0.06404"
                           zFract="0.00220818"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.65569"
                           xFract="0.32296779"
                           y3="3.72383"
                           yFract="0.46936346"
                           z3="0.71836"
                           zFract="0.02476992"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08913"
                           xFract="0.32083148"
                           y3="1.82638"
                           yFract="0.23020279"
                           z3="0.90346"
                           zFract="0.0311524"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.04031"
                           xFract="0.64573934"
                           y3="3.44338"
                           yFract="0.43401465"
                           z3="1.27861"
                           zFract="0.04408802"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.51475"
                           xFract="0.65436556"
                           y3="1.48941"
                           yFract="0.18773001"
                           z3="1.22994"
                           zFract="0.04240982"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.54301"
                           xFract="0.97698381"
                           y3="3.22352"
                           yFract="0.40630279"
                           z3="2.19297"
                           zFract="0.07561626"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.87205"
                           xFract="0.97597247"
                           y3="1.18705"
                           yFract="0.14961959"
                           z3="2.14128"
                           zFract="0.07383393"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.79634"
                           xFract="0.30010209"
                           y3="2.89811"
                           yFract="0.36528707"
                           z3="2.96535"
                           zFract="0.10224886"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.16643"
                           xFract="0.29555709"
                           y3="0.94696"
                           yFract="0.11935787"
                           z3="3.04443"
                           zFract="0.10497563"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.19464"
                           xFract="0.64342116"
                           y3="2.43064"
                           yFract="0.30636565"
                           z3="3.5630"
                           zFract="0.12285656"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.56171"
                           xFract="0.64252346"
                           y3="0.43962"
                           yFract="0.05541111"
                           z3="3.55973"
                           zFract="0.1227438"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.71219"
                           xFract="0.9827049"
                           y3="2.14924"
                           yFract="0.2708971"
                           z3="4.34509"
                           zFract="0.14982397"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.1702"
                           xFract="0.98741344"
                           y3="0.2140"
                           yFract="0.02697325"
                           z3="4.34978"
                           zFract="0.14998568"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.01944"
                           xFract="0.31990456"
                           y3="1.75022"
                           yFract="0.22060334"
                           z3="5.15905"
                           zFract="0.17789029"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.67091"
                           xFract="0.32786438"
                           y3="3.69391"
                           yFract="0.46559225"
                           z3="5.10876"
                           zFract="0.17615623"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.47777"
                           xFract="0.6709719"
                           y3="1.27943"
                           yFract="0.16126346"
                           z3="5.84295"
                           zFract="0.20147199"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.04017"
                           xFract="0.6572666"
                           y3="3.32889"
                           yFract="0.41958396"
                           z3="5.87231"
                           zFract="0.20248436"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.8854"
                           xFract="0.69768982"
                           y3="0.28896"
                           yFract="0.03642144"
                           z3="16.9633"
                           zFract="0.58491513"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62081"
                           xFract="0.71188475"
                           y3="2.27362"
                           yFract="0.28657435"
                           z3="16.72261"
                           zFract="0.57661585"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.32662"
                           xFract="0.00512449"
                           y3="4.02344"
                           yFract="0.50712727"
                           z3="0.01761"
                           zFract="0.00060721"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.76045"
                           xFract="0.99815131"
                           y3="6.95414"
                           yFract="0.87652209"
                           z3="11.09127"
                           zFract="0.38244043"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="4.1539"
                           xFract="0.00010161"
                           y3="5.08646"
                           yFract="0.64111371"
                           z3="10.92132"
                           zFract="0.37658034"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.02273"
                           xFract="0.32015754"
                           y3="6.65072"
                           yFract="0.83827806"
                           z3="11.76816"
                           zFract="0.40578041"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.5693"
                           xFract="0.34313462"
                           y3="4.64277"
                           yFract="0.58518961"
                           z3="11.78901"
                           zFract="0.40649935"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.42794"
                           xFract="0.65741171"
                           y3="6.25186"
                           yFract="0.78800446"
                           z3="12.38627"
                           zFract="0.42709359"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.84707"
                           xFract="0.64783621"
                           y3="4.41066"
                           yFract="0.55593372"
                           z3="12.57624"
                           zFract="0.43364399"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.27666"
                           xFract="0.98160748"
                           y3="4.0762"
                           yFract="0.51377731"
                           z3="13.12488"
                           zFract="0.45256176"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.36134"
                           xFract="0.33876717"
                           y3="5.65613"
                           yFract="0.71291675"
                           z3="13.97093"
                           zFract="0.48173459"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="9.01337"
                           xFract="0.35174712"
                           y3="7.55072"
                           yFract="0.95171694"
                           z3="13.95782"
                           zFract="0.48128254"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.94013"
                           xFract="0.68746517"
                           y3="5.35637"
                           yFract="0.67513404"
                           z3="14.76432"
                           zFract="0.50909164"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.61839"
                           xFract="0.71322541"
                           y3="7.15634"
                           yFract="0.90200802"
                           z3="14.70214"
                           zFract="0.5069476"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="4.34751"
                           xFract="0.03582557"
                           y3="4.9693"
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                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s3s7s8;s4s5s8;s3s7;s5s8s9s10;s7;s8s9s12;s8s10s14;s10s12s14;s10s15s16;s13;s14s18;s14s18s19;s14s16s19s20;s7s9s13s14s18;s7s11;s2s4s5;s3s5s24;;;s27;s26s27;s27s28s29;s26s29;s26s29s30s31;s27s28;s28s33;s29s30s32s33;s33s34s35;s31s32s35;s32s35s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s27s28;;s2s4s50;s50;s4s6s50s51s52;s52;s2s8;s50s51s53;s2s4s8s10s15s51s55s56;s52s53s56;s2s51s55;s4s6s10s17s53s56s57s58;s6s58s60;s15s17s56s57s60;s56s58s62;s17s58s60s61s63;s64;s15s19;s62s66;s15s17s21s48s62s66s67;s62s63s64s67s68;s54s58s61s65;s2s3s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;;;s27s29s75;s75;s29s31s75s76s77;s77;s31s77s78s79;s75s76s78;s27s29s33s35s40s76;s77s78s80s81;s31s35s37s42s81s82s83;s79s80;s31s37s80s85;s40s42s81s82s84;s81s83s87;s42s72s73s84s86s87s88;s72s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s91s92;s50s51s72s73s87s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.251">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.14822"
                           xFract="0.99771168"
                           y3="0.08495"
                           yFract="0.01070737"
                           z3="28.87865"
                           zFract="0.99577084"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.4901"
                           xFract="0.99664642"
                           y3="2.96372"
                           yFract="0.37355676"
                           z3="11.06266"
                           zFract="0.38145392"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.90685"
                           xFract="0.00983237"
                           y3="1.01315"
                           yFract="0.12770067"
                           z3="11.04887"
                           zFract="0.38097842"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.91288"
                           xFract="0.33937431"
                           y3="2.65137"
                           yFract="0.33418717"
                           z3="11.78244"
                           zFract="0.4062728"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.33105"
                           xFract="0.33890763"
                           y3="0.71866"
                           yFract="0.09058221"
                           z3="11.76805"
                           zFract="0.40577662"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.38549"
                           xFract="0.67782314"
                           y3="2.32321"
                           yFract="0.29282483"
                           z3="12.46283"
                           zFract="0.42973348"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.74538"
                           xFract="0.66743957"
                           y3="0.41747"
                           yFract="0.05261926"
                           z3="12.51749"
                           zFract="0.43161822"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16362"
                           xFract="0.01856493"
                           y3="0.01628"
                           yFract="0.00205198"
                           z3="13.24263"
                           zFract="0.45662193"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.17634"
                           xFract="0.3405154"
                           y3="1.73798"
                           yFract="0.21906057"
                           z3="13.91742"
                           zFract="0.4798895"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.79105"
                           xFract="0.33843697"
                           y3="3.7362"
                           yFract="0.47092262"
                           z3="13.88099"
                           zFract="0.47863335"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.70732"
                           xFract="0.70177082"
                           y3="1.25513"
                           yFract="0.15820061"
                           z3="14.64348"
                           zFract="0.50492493"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.25048"
                           xFract="0.68855316"
                           y3="3.27619"
                           yFract="0.41294148"
                           z3="14.66533"
                           zFract="0.50567834"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.06935"
                           xFract="0.03693781"
                           y3="0.94336"
                           yFract="0.11890412"
                           z3="15.43093"
                           zFract="0.53207716"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.6661"
                           xFract="0.0360143"
                           y3="2.90813"
                           yFract="0.36655002"
                           z3="15.50083"
                           zFract="0.5344874"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.58697"
                           xFract="0.38095833"
                           y3="0.61507"
                           yFract="0.07752539"
                           z3="16.09204"
                           zFract="0.55487303"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.05663"
                           xFract="0.36976051"
                           y3="2.52608"
                           yFract="0.31839522"
                           z3="16.27303"
                           zFract="0.56111379"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.70619"
                           xFract="0.0092009"
                           y3="1.9984"
                           yFract="0.25188474"
                           z3="13.10713"
                           zFract="0.45194972"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.74523"
                           xFract="0.98673784"
                           y3="2.14971"
                           yFract="0.27095634"
                           z3="0.06977"
                           zFract="0.00240575"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.65489"
                           xFract="0.32195443"
                           y3="3.7329"
                           yFract="0.47050668"
                           z3="0.71426"
                           zFract="0.02462855"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09143"
                           xFract="0.3204359"
                           y3="1.83312"
                           yFract="0.23105232"
                           z3="0.89951"
                           zFract="0.03101619"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.03477"
                           xFract="0.64495635"
                           y3="3.44436"
                           yFract="0.43413817"
                           z3="1.27336"
                           zFract="0.043907"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.50789"
                           xFract="0.6520109"
                           y3="1.50436"
                           yFract="0.18961435"
                           z3="1.23101"
                           zFract="0.04244672"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.5491"
                           xFract="0.97717425"
                           y3="3.22909"
                           yFract="0.40700485"
                           z3="2.18541"
                           zFract="0.07535558"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.87418"
                           xFract="0.97524935"
                           y3="1.19683"
                           yFract="0.15085229"
                           z3="2.14983"
                           zFract="0.07412874"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.80618"
                           xFract="0.30165308"
                           y3="2.89478"
                           yFract="0.36486735"
                           z3="2.96598"
                           zFract="0.10227058"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.17747"
                           xFract="0.29711107"
                           y3="0.94507"
                           yFract="0.11911965"
                           z3="3.03566"
                           zFract="0.10467323"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.1952"
                           xFract="0.64412356"
                           y3="2.42436"
                           yFract="0.3055741"
                           z3="3.55748"
                           zFract="0.12266622"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.56362"
                           xFract="0.6431657"
                           y3="0.43559"
                           yFract="0.05490316"
                           z3="3.55511"
                           zFract="0.1225845"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.71065"
                           xFract="0.9821981"
                           y3="2.15238"
                           yFract="0.27129287"
                           z3="4.34893"
                           zFract="0.14995637"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.17482"
                           xFract="0.98765527"
                           y3="0.21726"
                           yFract="0.02738415"
                           z3="4.3395"
                           zFract="0.14963122"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.01918"
                           xFract="0.32113793"
                           y3="1.73767"
                           yFract="0.21902149"
                           z3="5.16317"
                           zFract="0.17803236"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.66853"
                           xFract="0.3282158"
                           y3="3.68751"
                           yFract="0.46478557"
                           z3="5.10271"
                           zFract="0.17594762"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.47748"
                           xFract="0.67120531"
                           y3="1.27676"
                           yFract="0.16092692"
                           z3="5.84274"
                           zFract="0.20146475"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.04658"
                           xFract="0.65836374"
                           y3="3.32586"
                           yFract="0.41920205"
                           z3="5.86422"
                           zFract="0.20220541"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88572"
                           xFract="0.69745103"
                           y3="0.29172"
                           yFract="0.03676932"
                           z3="16.96533"
                           zFract="0.58498513"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63017"
                           xFract="0.71271498"
                           y3="2.27685"
                           yFract="0.28698147"
                           z3="16.72138"
                           zFract="0.57657344"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.32725"
                           xFract="0.00474652"
                           y3="4.02796"
                           yFract="0.50769698"
                           z3="0.01989"
                           zFract="0.00068583"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.75993"
                           xFract="0.99843497"
                           y3="6.95069"
                           yFract="0.87608724"
                           z3="11.09467"
                           zFract="0.38255766"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="4.15965"
                           xFract="0.00106784"
                           y3="5.08392"
                           yFract="0.64079357"
                           z3="10.91919"
                           zFract="0.3765069"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.03328"
                           xFract="0.32165908"
                           y3="6.64875"
                           yFract="0.83802975"
                           z3="11.7538"
                           zFract="0.40528526"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.56791"
                           xFract="0.34378577"
                           y3="4.63461"
                           yFract="0.58416109"
                           z3="11.7841"
                           zFract="0.40633004"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.42316"
                           xFract="0.65729935"
                           y3="6.24712"
                           yFract="0.78740702"
                           z3="12.3890"
                           zFract="0.42718773"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.84982"
                           xFract="0.64864774"
                           y3="4.40598"
                           yFract="0.55534384"
                           z3="12.58078"
                           zFract="0.43380054"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="11.2798"
                           xFract="0.98279589"
                           y3="4.06826"
                           yFract="0.51277652"
                           z3="13.12132"
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                     <bond atomRefs2="a64 a65" order="S"/>
                     <bond atomRefs2="a64 a96" order="S"/>
                     <bond atomRefs2="a64 a69" order="S"/>
                     <bond atomRefs2="a64 a95" order="S"/>
                     <bond atomRefs2="a65 a96" order="S"/>
                     <bond atomRefs2="a65 a70" order="S"/>
                     <bond atomRefs2="a66 a68" order="S"/>
                     <bond atomRefs2="a66 a67" order="S"/>
                     <bond atomRefs2="a67 a68" order="S"/>
                     <bond atomRefs2="a67 a69" order="S"/>
                     <bond atomRefs2="a68 a69" order="S"/>
                     <bond atomRefs2="a68 a95" order="S"/>
                     <bond atomRefs2="a69 a96" order="S"/>
                     <bond atomRefs2="a69 a95" order="S"/>
                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s3s7s8;s4s5s8;s3s7;s5s8s9s10;s7;s8s9s12;s8s10s14;s10s12s14;s10s15s16;s13;s14s18;s14s18s19;s14s16s19s20;s7s9s13s14s18;s7s11;s2s4s5;s3s5s24;;;s27;s26s27;s27s28s29;s26s29;s26s29s30s31;s27s28;s28s33;s29s30s32s33;s33s34s35;s31s32s35;s32s35s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s27s28;;s2s4s50;s50;s4s6s50s51s52;s52;s2s8;s50s51s53;s2s4s8s10s15s51s55s56;s52s53s56;s2s51s55;s4s6s10s17s53s56s57s58;s6s58s60;s15s17s56s57s60;s56s58s62;s17s58s60s61s63;s64;s15s19s21;s62s66;s15s17s21s48s62s66s67;s62s63s64s67s68;s54s58s61s65;s2s3s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;;;s27s29s75;s75;s29s31s75s76s77;s77;s31s77s78s79;s75s76s78;s27s29s33s35s40s76;s77s78s80s81;s31s35s37s42s81s82s83;s79s80;s31s37s80s85;s40s42s81s82s84;s81s83s87;s42s72s73s84s86s87s88;s72s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s91s92;s50s51s72s73s87s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.252">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.14341"
                           xFract="0.99581791"
                           y3="0.09784"
                           yFract="0.01233207"
                           z3="28.88127"
                           zFract="0.99586118"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.49396"
                           xFract="0.99791467"
                           y3="2.95587"
                           yFract="0.37256733"
                           z3="11.06768"
                           zFract="0.38162701"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.91904"
                           xFract="0.01078219"
                           y3="1.01866"
                           yFract="0.12839517"
                           z3="11.04497"
                           zFract="0.38084395"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.91258"
                           xFract="0.34018326"
                           y3="2.64298"
                           yFract="0.33312967"
                           z3="11.79212"
                           zFract="0.40660658"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.33634"
                           xFract="0.33878853"
                           y3="0.72632"
                           yFract="0.0915477"
                           z3="11.78132"
                           zFract="0.40623419"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.39419"
                           xFract="0.67809895"
                           y3="2.33113"
                           yFract="0.29382309"
                           z3="12.46103"
                           zFract="0.42967141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.75436"
                           xFract="0.66882486"
                           y3="0.41473"
                           yFract="0.0522739"
                           z3="12.52067"
                           zFract="0.43172787"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16565"
                           xFract="0.01966062"
                           y3="0.0079"
                           yFract="0.00099574"
                           z3="13.24333"
                           zFract="0.45664606"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.18645"
                           xFract="0.34186478"
                           y3="1.73698"
                           yFract="0.21893452"
                           z3="13.91534"
                           zFract="0.47981778"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.79843"
                           xFract="0.33946333"
                           y3="3.73506"
                           yFract="0.47077893"
                           z3="13.87363"
                           zFract="0.47837957"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.71513"
                           xFract="0.70234006"
                           y3="1.25905"
                           yFract="0.1586947"
                           z3="14.64962"
                           zFract="0.50513664"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.24924"
                           xFract="0.68964029"
                           y3="3.26389"
                           yFract="0.41139115"
                           z3="14.66165"
                           zFract="0.50555145"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.07161"
                           xFract="0.03585363"
                           y3="0.95688"
                           yFract="0.12060822"
                           z3="15.43022"
                           zFract="0.53205268"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.66686"
                           xFract="0.03668191"
                           y3="2.90244"
                           yFract="0.36583284"
                           z3="15.49444"
                           zFract="0.53426706"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.58223"
                           xFract="0.3804748"
                           y3="0.61406"
                           yFract="0.07739809"
                           z3="16.09295"
                           zFract="0.55490441"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.05112"
                           xFract="0.36832681"
                           y3="2.53355"
                           yFract="0.31933676"
                           z3="16.26665"
                           zFract="0.5608938"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.7077"
                           xFract="0.00967778"
                           y3="1.99552"
                           yFract="0.25152173"
                           z3="13.1279"
                           zFract="0.4526659"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.74019"
                           xFract="0.98591677"
                           y3="2.15168"
                           yFract="0.27120464"
                           z3="0.07555"
                           zFract="0.00260506"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.6542"
                           xFract="0.32094355"
                           y3="3.74208"
                           yFract="0.47166375"
                           z3="0.70973"
                           zFract="0.02447235"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09318"
                           xFract="0.32001273"
                           y3="1.83946"
                           yFract="0.23185143"
                           z3="0.89476"
                           zFract="0.03085241"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.02989"
                           xFract="0.64427706"
                           y3="3.44512"
                           yFract="0.43423396"
                           z3="1.26868"
                           zFract="0.04374562"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.50111"
                           xFract="0.64973871"
                           y3="1.51859"
                           yFract="0.19140795"
                           z3="1.23241"
                           zFract="0.04249499"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.55433"
                           xFract="0.97727059"
                           y3="3.23454"
                           yFract="0.40769178"
                           z3="2.17804"
                           zFract="0.07510146"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.87636"
                           xFract="0.9745546"
                           y3="1.20639"
                           yFract="0.15205726"
                           z3="2.15806"
                           zFract="0.07441252"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.81601"
                           xFract="0.30333492"
                           y3="2.89014"
                           yFract="0.36428251"
                           z3="2.96648"
                           zFract="0.10228782"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.18873"
                           xFract="0.29877288"
                           y3="0.94238"
                           yFract="0.11878059"
                           z3="3.02568"
                           zFract="0.10432911"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.19611"
                           xFract="0.64488733"
                           y3="2.4179"
                           yFract="0.30475986"
                           z3="3.55218"
                           zFract="0.12248347"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.56613"
                           xFract="0.64388305"
                           y3="0.43155"
                           yFract="0.05439394"
                           z3="3.55047"
                           zFract="0.12242451"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.70874"
                           xFract="0.98159619"
                           y3="2.15601"
                           yFract="0.27175041"
                           z3="4.35344"
                           zFract="0.15011189"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.17893"
                           xFract="0.98790168"
                           y3="0.21985"
                           yFract="0.0277106"
                           z3="4.32928"
                           zFract="0.14927882"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.0193"
                           xFract="0.32241217"
                           y3="1.72518"
                           yFract="0.21744721"
                           z3="5.16763"
                           zFract="0.17818614"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.66645"
                           xFract="0.32858108"
                           y3="3.68134"
                           yFract="0.46400789"
                           z3="5.09748"
                           zFract="0.17576729"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.47728"
                           xFract="0.67137522"
                           y3="1.27483"
                           yFract="0.16068366"
                           z3="5.84257"
                           zFract="0.20145889"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.05317"
                           xFract="0.65947707"
                           y3="3.32289"
                           yFract="0.4188277"
                           z3="5.85624"
                           zFract="0.20193025"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88634"
                           xFract="0.69723115"
                           y3="0.29466"
                           yFract="0.03713989"
                           z3="16.96674"
                           zFract="0.58503375"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63874"
                           xFract="0.71348496"
                           y3="2.27971"
                           yFract="0.28734195"
                           z3="16.72079"
                           zFract="0.5765531"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.32766"
                           xFract="0.00432122"
                           y3="4.03268"
                           yFract="0.50829191"
                           z3="0.02206"
                           zFract="0.00076066"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="13.75999"
                           xFract="0.9987106"
                           y3="6.94803"
                           yFract="0.87575196"
                           z3="11.09743"
                           zFract="0.38265283"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="4.16438"
                           xFract="0.00206641"
                           y3="5.07981"
                           yFract="0.64027553"
                           z3="10.91782"
                           zFract="0.37645966"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.04455"
                           xFract="0.32324751"
                           y3="6.6468"
                           yFract="0.83778397"
                           z3="11.73935"
                           zFract="0.40478701"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a64 a65" order="S"/>
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                     <bond atomRefs2="a64 a69" order="S"/>
                     <bond atomRefs2="a64 a95" order="S"/>
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                     <bond atomRefs2="a65 a70" order="S"/>
                     <bond atomRefs2="a66 a68" order="S"/>
                     <bond atomRefs2="a66 a67" order="S"/>
                     <bond atomRefs2="a67 a68" order="S"/>
                     <bond atomRefs2="a67 a69" order="S"/>
                     <bond atomRefs2="a68 a69" order="S"/>
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                     <bond atomRefs2="a69 a95" order="S"/>
                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s3s7s8;s4s5s8;s3s7;s5s8s9s10;s7;s8s9s12;s8s10s14;s10s12s14;s10s15s16;s13;s14s18;s14s18s19;s14s16s19s20;s7s9s13s14s18;s7s11;s2s4s5;s3s5s24;;;s27;s26s27;s27s28s29;s26;s26s29s30s31;s27s28;s28s33;s29s30s32s33;s33s34s35;s31s32s35;s32s35s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s27s28;;s2s4s50;s50;s4s6s50s51s52;s52;s2;s50s51s53;s2s4s8s10s15s51s55s56;s52s53s56;s2s51s55;s4s6s10s17s53s56s57s58;s6s58s60;s15s17s56s57s60;s56s58s62;s58s60s61s63;s64;s15s19s21;s62s66;s15s17s21s48s62s66s67;s62s63s64s67s68;s54s58s61s65;s2s3s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;;;s27s29s75;s75;s29s31s75s76s77;s77;s31s77s78s79;s75s76s78;s27s29s33s35s40s76;s77s78s80s81;s31s35s37s42s81s82s83;s79s80;s31s37s80s85;s40s42s81s82s84;s81s83s87;s42s72s73s84s86s87s88;s72s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s91s92;s50s51s72s73s87s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.253">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.13879"
                           xFract="0.99395768"
                           y3="0.11063"
                           yFract="0.01394416"
                           z3="28.88486"
                           zFract="0.99598497"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="10.49844"
                           xFract="0.99916873"
                           y3="2.94892"
                           yFract="0.37169132"
                           z3="11.0720"
                           zFract="0.38177597"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.93039"
                           xFract="0.01167265"
                           y3="1.02373"
                           yFract="0.12903421"
                           z3="11.04076"
                           zFract="0.38069878"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.91214"
                           xFract="0.34089426"
                           y3="2.63539"
                           yFract="0.332173"
                           z3="11.8014"
                           zFract="0.40692657"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.3414"
                           xFract="0.33870355"
                           y3="0.73336"
                           yFract="0.09243504"
                           z3="11.79468"
                           zFract="0.40669485"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.40265"
                           xFract="0.67835924"
                           y3="2.33891"
                           yFract="0.29480371"
                           z3="12.45969"
                           zFract="0.42962521"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.76319"
                           xFract="0.67026523"
                           y3="0.41126"
                           yFract="0.05183653"
                           z3="12.52406"
                           zFract="0.43184476"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.64488"
                           xFract="0.02067539"
                           y3="7.93324"
                           yFract="0.99993099"
                           z3="13.24406"
                           zFract="0.45667123"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19648"
                           xFract="0.34322445"
                           y3="1.73578"
                           yFract="0.21878327"
                           z3="13.91392"
                           zFract="0.47976882"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.80565"
                           xFract="0.34055765"
                           y3="3.73305"
                           yFract="0.47052558"
                           z3="13.86697"
                           zFract="0.47814992"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.72231"
                           xFract="0.70280427"
                           y3="1.26324"
                           yFract="0.15922282"
                           z3="14.65643"
                           zFract="0.50537146"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.24821"
                           xFract="0.69074226"
                           y3="3.2517"
                           yFract="0.40985469"
                           z3="14.65749"
                           zFract="0.50540801"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.07406"
                           xFract="0.03480602"
                           y3="0.97027"
                           yFract="0.12229594"
                           z3="15.42955"
                           zFract="0.53202958"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.66773"
                           xFract="0.03734293"
                           y3="2.89695"
                           yFract="0.36514086"
                           z3="15.48772"
                           zFract="0.53403535"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.57689"
                           xFract="0.37995247"
                           y3="0.6127"
                           yFract="0.07722667"
                           z3="16.09392"
                           zFract="0.55493786"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.04612"
                           xFract="0.36689458"
                           y3="2.54163"
                           yFract="0.32035519"
                           z3="16.2597"
                           zFract="0.56065415"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.70928"
                           xFract="0.01015423"
                           y3="1.99273"
                           yFract="0.25117007"
                           z3="13.1501"
                           zFract="0.45343138"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.7354"
                           xFract="0.98516389"
                           y3="2.15328"
                           yFract="0.27140631"
                           z3="0.08135"
                           zFract="0.00280505"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.65358"
                           xFract="0.31993225"
                           y3="3.75135"
                           yFract="0.47283217"
                           z3="0.70479"
                           zFract="0.02430201"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09437"
                           xFract="0.31956375"
                           y3="1.84537"
                           yFract="0.23259635"
                           z3="0.8892"
                           zFract="0.03066069"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.02569"
                           xFract="0.6437019"
                           y3="3.44568"
                           yFract="0.43430455"
                           z3="1.2646"
                           zFract="0.04360494"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.49443"
                           xFract="0.64756056"
                           y3="1.53201"
                           yFract="0.19309945"
                           z3="1.23414"
                           zFract="0.04255464"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.55868"
                           xFract="0.97727741"
                           y3="3.2398"
                           yFract="0.40835477"
                           z3="2.17095"
                           zFract="0.07485699"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.87861"
                           xFract="0.97389672"
                           y3="1.21567"
                           yFract="0.15322694"
                           z3="2.16588"
                           zFract="0.07468217"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.82573"
                           xFract="0.30513326"
                           y3="2.88421"
                           yFract="0.36353507"
                           z3="2.96681"
                           zFract="0.1022992"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.2001"
                           xFract="0.30051988"
                           y3="0.93898"
                           yFract="0.11835205"
                           z3="3.01462"
                           zFract="0.10394775"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.19736"
                           xFract="0.64570015"
                           y3="2.41137"
                           yFract="0.3039368"
                           z3="3.54715"
                           zFract="0.12231003"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.56925"
                           xFract="0.64467271"
                           y3="0.42754"
                           yFract="0.05388851"
                           z3="3.54586"
                           zFract="0.12226555"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.70661"
                           xFract="0.98092678"
                           y3="2.16004"
                           yFract="0.27225836"
                           z3="4.3585"
                           zFract="0.15028636"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.18253"
                           xFract="0.98815569"
                           y3="0.22174"
                           yFract="0.02794882"
                           z3="4.31925"
                           zFract="0.14893297"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.01979"
                           xFract="0.32371799"
                           y3="1.71283"
                           yFract="0.21589058"
                           z3="5.17238"
                           zFract="0.17834993"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.66473"
                           xFract="0.32896661"
                           y3="3.67541"
                           yFract="0.46326045"
                           z3="5.09315"
                           zFract="0.17561798"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.47723"
                           xFract="0.67148501"
                           y3="1.27368"
                           yFract="0.16053871"
                           z3="5.84244"
                           zFract="0.20145441"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.05987"
                           xFract="0.6605949"
                           y3="3.32001"
                           yFract="0.4184647"
                           z3="5.84842"
                           zFract="0.20166061"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88722"
                           xFract="0.69702219"
                           y3="0.29781"
                           yFract="0.03753693"
                           z3="16.9675"
                           zFract="0.58505996"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.64646"
                           xFract="0.71418224"
                           y3="2.28225"
                           yFract="0.2876621"
                           z3="16.72093"
                           zFract="0.57655792"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="3.32785"
                           xFract="0.00384757"
                           y3="4.03761"
                           yFract="0.5089133"
                           z3="0.02409"
                           zFract="0.00083065"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
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                     <bond atomRefs2="a71 a91" order="S"/>
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                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s3s7s8;s4s5s8;s3s7;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14;s10s15s16;;s14s18;s14s18s19;s14s16s19s20;s7s9s14s18s19;s7s11;s2s4s5;s3s5s24;;;s27;s26s27;s27s28s29;s26;s26s29s30s31;s27s28;s28s33;s29s30s32s33;s33s34s35;s31s32s35;s32s35s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s27s28;;s2s4s50;s50;s4s6s50s51s52;s52;s2;s13s50s51s53;s2s4s8s10s15s51s55s56;s52s53s56;s2s51s55;s4s6s10s17s53s56s57s58;s6s58s60;s13s15s17s56s57s60;s13s56s58s62;s58s60s61s63;s64;s15s19s21;s13s62s66;s15s17s21s48s62s66s67;s62s63s64s67s68;s54s58s61s65;s2s3s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;;;s27s29s75;s75;s29s31s75s76s77;s77;s31s77s78s79;s75s76s78;s27s29s33s35s40s76;s77s78s80s81;s31s35s37s42s81s82s83;s79s80;s31s37s80s85;s40s42s81s82s84;s81s83s87;s42s72s73s84s86s87s88;s72s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s91s92;s50s51s72s73s87s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.254">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.13435"
                           xFract="0.99213581"
                           y3="0.12326"
                           yFract="0.01553609"
                           z3="28.88944"
                           zFract="0.99614289"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.40611"
                           xFract="0.00039939"
                           y3="2.94291"
                           yFract="0.37093381"
                           z3="11.07565"
                           zFract="0.38190183"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.9408"
                           xFract="0.01249642"
                           y3="1.02831"
                           yFract="0.12961149"
                           z3="11.03636"
                           zFract="0.38054706"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.91165"
                           xFract="0.34151135"
                           y3="2.62867"
                           yFract="0.33132599"
                           z3="11.81013"
                           zFract="0.40722759"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.34622"
                           xFract="0.33866254"
                           y3="0.73967"
                           yFract="0.09323038"
                           z3="11.80801"
                           zFract="0.40715449"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.41085"
                           xFract="0.67861767"
                           y3="2.34639"
                           yFract="0.29574651"
                           z3="12.45881"
                           zFract="0.42959486"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.77189"
                           xFract="0.67176013"
                           y3="0.40709"
                           yFract="0.05131093"
                           z3="12.52764"
                           zFract="0.4319682"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.64553"
                           xFract="0.02160973"
                           y3="7.92477"
                           yFract="0.9988634"
                           z3="13.24475"
                           zFract="0.45669503"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20643"
                           xFract="0.34459744"
                           y3="1.73435"
                           yFract="0.21860303"
                           z3="13.91327"
                           zFract="0.4797464"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.81269"
                           xFract="0.3417205"
                           y3="3.73014"
                           yFract="0.4701588"
                           z3="13.86108"
                           zFract="0.47794683"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.7288"
                           xFract="0.70316209"
                           y3="1.26764"
                           yFract="0.15977741"
                           z3="14.66382"
                           zFract="0.50562628"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.24742"
                           xFract="0.69184261"
                           y3="3.23982"
                           yFract="0.40835729"
                           z3="14.65296"
                           zFract="0.50525181"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.07671"
                           xFract="0.03381336"
                           y3="0.98336"
                           yFract="0.12394584"
                           z3="15.42894"
                           zFract="0.53200854"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.66871"
                           xFract="0.03799233"
                           y3="2.89171"
                           yFract="0.36448039"
                           z3="15.48071"
                           zFract="0.53379363"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.57103"
                           xFract="0.3794002"
                           y3="0.6110"
                           yFract="0.0770124"
                           z3="16.09496"
                           zFract="0.55497372"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.04168"
                           xFract="0.36547606"
                           y3="2.55026"
                           yFract="0.32144294"
                           z3="16.25222"
                           zFract="0.56039623"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.71096"
                           xFract="0.01063598"
                           y3="1.99001"
                           yFract="0.25082724"
                           z3="13.17345"
                           zFract="0.45423651"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.7309"
                           xFract="0.98448312"
                           y3="2.15452"
                           yFract="0.2715626"
                           z3="0.08711"
                           zFract="0.00300366"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.6530"
                           xFract="0.31891883"
                           y3="3.76069"
                           yFract="0.47400942"
                           z3="0.69947"
                           zFract="0.02411857"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09498"
                           xFract="0.31909055"
                           y3="1.85081"
                           yFract="0.23328202"
                           z3="0.88281"
                           zFract="0.03044036"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.0222"
                           xFract="0.64323258"
                           y3="3.44606"
                           yFract="0.43435244"
                           z3="1.26113"
                           zFract="0.04348529"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.4879"
                           xFract="0.64549167"
                           y3="1.54453"
                           yFract="0.19467751"
                           z3="1.2362"
                           zFract="0.04262567"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.56213"
                           xFract="0.97719426"
                           y3="3.24485"
                           yFract="0.40899129"
                           z3="2.16424"
                           zFract="0.07462562"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.88097"
                           xFract="0.97328671"
                           y3="1.22461"
                           yFract="0.15435377"
                           z3="2.1732"
                           zFract="0.07493457"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.83525"
                           xFract="0.30702991"
                           y3="2.87706"
                           yFract="0.36263386"
                           z3="2.96693"
                           zFract="0.10230334"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.21144"
                           xFract="0.3023277"
                           y3="0.93494"
                           yFract="0.11784283"
                           z3="3.0026"
                           zFract="0.10353329"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.19897"
                           xFract="0.64655642"
                           y3="2.40485"
                           yFract="0.303115"
                           z3="3.54243"
                           zFract="0.12214728"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.57296"
                           xFract="0.64553321"
                           y3="0.42355"
                           yFract="0.0533856"
                           z3="3.54133"
                           zFract="0.12210935"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.7044"
                           xFract="0.9802132"
                           y3="2.16441"
                           yFract="0.27280917"
                           z3="4.36401"
                           zFract="0.15047635"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.18561"
                           xFract="0.98842111"
                           y3="0.22288"
                           yFract="0.02809251"
                           z3="4.30952"
                           zFract="0.14859747"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.02064"
                           xFract="0.32504608"
                           y3="1.7007"
                           yFract="0.21436168"
                           z3="5.17736"
                           zFract="0.17852164"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.66343"
                           xFract="0.32937578"
                           y3="3.66976"
                           yFract="0.46254831"
                           z3="5.08977"
                           zFract="0.17550144"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.47736"
                           xFract="0.67153635"
                           y3="1.27333"
                           yFract="0.16049459"
                           z3="5.84233"
                           zFract="0.20145062"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.06659"
                           xFract="0.66170411"
                           y3="3.31724"
                           yFract="0.41811556"
                           z3="5.84083"
                           zFract="0.20139889"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88834"
                           xFract="0.6968207"
                           y3="0.30118"
                           yFract="0.03796169"
                           z3="16.96759"
                           zFract="0.58506306"/>
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                     <bond atomRefs2="a77 a80" order="S"/>
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                     <bond atomRefs2="a77 a78" order="S"/>
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                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
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                     <bond atomRefs2="a81 a84" order="S"/>
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                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5s6;s3s6s7s8;s4s5s8;s3s6s7;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14;s10s15s16;;s14s18;s14s18s19;s14s16s19s20;s6s7s9s14s18s19;s7s11;s2s4s5;s3s5s24;;;s27;s26s27;s27s28s29;s26;s26s29s30s31;s27s28;s28s33;s29s30s32s33;s33s34s35;s31s32s35;s32s35s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s27s28;;s2s4s50;s50;s4s50s51s52;s52;s2;s13s50s51s53;s2s4s8s10s15s51s55s56;s52s53s56;s2s51s55;s4s10s17s53s56s57s58;s58s60;s13s15s17s56s57s60;s13s56s58s62;s58s60s61s63;s64;s15s19s21;s13s62s66;s15s17s21s48s62s66s67;s62s63s64s67s68;s54s58s61s65;s2s3s6s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;;;s27s29s75;s75;s29s31s75s76s77;s77;s31s77s78s79;s75s76s78;s27s29s33s35s40s76;s77s78s80s81;s31s35s37s42s81s82s83;s79s80;s31s37s80s85;s40s42s81s82s84;s81s83s87;s42s72s73s84s86s87s88;s72s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s91s92;s50s51s72s73s87s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.255">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.13006"
                           xFract="0.99035163"
                           y3="0.1357"
                           yFract="0.01710406"
                           z3="28.89502"
                           zFract="0.99633529"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.4117"
                           xFract="0.00159492"
                           y3="2.9379"
                           yFract="0.37030233"
                           z3="11.07865"
                           zFract="0.38200527"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.95023"
                           xFract="0.01325262"
                           y3="1.03236"
                           yFract="0.13012196"
                           z3="11.03191"
                           zFract="0.38039362"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.91118"
                           xFract="0.34204017"
                           y3="2.62285"
                           yFract="0.33059242"
                           z3="11.81818"
                           zFract="0.40750516"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.35079"
                           xFract="0.33867334"
                           y3="0.74516"
                           yFract="0.09392235"
                           z3="11.82119"
                           zFract="0.40760895"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.41874"
                           xFract="0.6788842"
                           y3="2.35341"
                           yFract="0.29663134"
                           z3="12.45837"
                           zFract="0.42957969"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.78046"
                           xFract="0.67330855"
                           y3="0.40223"
                           yFract="0.05069836"
                           z3="12.53141"
                           zFract="0.4320982"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.64556"
                           xFract="0.02246448"
                           y3="7.91633"
                           yFract="0.9977996"
                           z3="13.24535"
                           zFract="0.45671571"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21628"
                           xFract="0.34598429"
                           y3="1.73266"
                           yFract="0.21839002"
                           z3="13.9135"
                           zFract="0.47975434"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.81952"
                           xFract="0.34294614"
                           y3="3.72635"
                           yFract="0.46968109"
                           z3="13.85597"
                           zFract="0.47777063"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.73455"
                           xFract="0.70341239"
                           y3="1.2722"
                           yFract="0.16035216"
                           z3="14.67172"
                           zFract="0.50589868"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.24688"
                           xFract="0.69292644"
                           y3="3.22841"
                           yFract="0.40691914"
                           z3="14.64817"
                           zFract="0.50508665"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.07958"
                           xFract="0.03289829"
                           y3="0.99595"
                           yFract="0.12553273"
                           z3="15.42845"
                           zFract="0.53199165"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.66981"
                           xFract="0.03862328"
                           y3="2.8868"
                           yFract="0.36386152"
                           z3="15.47348"
                           zFract="0.53354434"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.56473"
                           xFract="0.37882585"
                           y3="0.60898"
                           yFract="0.07675779"
                           z3="16.0961"
                           zFract="0.55501303"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.03782"
                           xFract="0.36408277"
                           y3="2.55935"
                           yFract="0.32258867"
                           z3="16.24423"
                           zFract="0.56012073"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.71275"
                           xFract="0.01112526"
                           y3="1.98735"
                           yFract="0.25049196"
                           z3="13.19767"
                           zFract="0.45507165"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.72671"
                           xFract="0.98387895"
                           y3="2.15538"
                           yFract="0.271671"
                           z3="0.09279"
                           zFract="0.00319951"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.65243"
                           xFract="0.31790361"
                           y3="3.77006"
                           yFract="0.47519044"
                           z3="0.69381"
                           zFract="0.02392341"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.0950"
                           xFract="0.31859187"
                           y3="1.85578"
                           yFract="0.23390846"
                           z3="0.8756"
                           zFract="0.03019175"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.01945"
                           xFract="0.64286977"
                           y3="3.44629"
                           yFract="0.43438143"
                           z3="1.2583"
                           zFract="0.04338771"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.48155"
                           xFract="0.64354485"
                           y3="1.55606"
                           yFract="0.19613079"
                           z3="1.23858"
                           zFract="0.04270774"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.56468"
                           xFract="0.97702618"
                           y3="3.24964"
                           yFract="0.40959504"
                           z3="2.15801"
                           zFract="0.0744108"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.88346"
                           xFract="0.97273511"
                           y3="1.23313"
                           yFract="0.15542766"
                           z3="2.17995"
                           zFract="0.07516732"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.84449"
                           xFract="0.30900593"
                           y3="2.86878"
                           yFract="0.36159022"
                           z3="2.96681"
                           zFract="0.1022992"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.22263"
                           xFract="0.30417649"
                           y3="0.93031"
                           yFract="0.11725925"
                           z3="2.98978"
                           zFract="0.10309124"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.20093"
                           xFract="0.64744281"
                           y3="2.39846"
                           yFract="0.30230958"
                           z3="3.53809"
                           zFract="0.12199763"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.57725"
                           xFract="0.6464603"
                           y3="0.41961"
                           yFract="0.05288899"
                           z3="3.53693"
                           zFract="0.12195763"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.70226"
                           xFract="0.97948407"
                           y3="2.16902"
                           yFract="0.27339023"
                           z3="4.36987"
                           zFract="0.15067841"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.18818"
                           xFract="0.9887022"
                           y3="0.22324"
                           yFract="0.02813788"
                           z3="4.3002"
                           zFract="0.14827611"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.02185"
                           xFract="0.3263894"
                           y3="1.68886"
                           yFract="0.21286933"
                           z3="5.18248"
                           zFract="0.17869819"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.66258"
                           xFract="0.32981028"
                           y3="3.66441"
                           yFract="0.46187398"
                           z3="5.08737"
                           zFract="0.17541868"/>
                     <atom elementType="Cu"
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                           x3="6.47771"
                           xFract="0.6715342"
                           y3="1.27378"
                           yFract="0.16055131"
                           z3="5.84221"
                           zFract="0.20144648"/>
                     <atom elementType="Cu"
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                           x3="8.07323"
                           xFract="0.6627873"
                           y3="3.31463"
                           yFract="0.41778658"
                           z3="5.83353"
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                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
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                     <bond atomRefs2="a78 a81" order="S"/>
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                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
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                     <bond atomRefs2="a81 a84" order="S"/>
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                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
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                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5s6;s3s6s7s8;s4s5s8;s3s6s7;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14;s10s15s16;;s14s18;s14s18s19;s14s16s19s20;s6s7s9s14s18s19;s7s11;s2s4s5;s3s5s24;;;s27;s26s27;s27s28s29;s26;s26s29s30s31;s27s28;s28s33;s29s30s32s33;s33s34s35;s31s32s35;s32s35s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s27s28;;s2s4s50;s50;s4s50s51s52;s52;s2;s13s50s51s53;s2s4s8s10s15s51s55s56;s52s53s56;s2s51s55;s4s10s17s53s56s57s58;s58s60;s13s15s17s56s57s60;s13s56s58s62;s58s60s61s63;s64;s15s19s21;s13s62s66;s15s17s21s48s62s66s67;s62s63s64s67s68;s54s58s61s65;s2s3s6s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;;;s27s29s75;s75;s29s31s75s76s77;s77;s31s77s78s79;s75s76s78;s27s29s33s35s40s76;s77s78s80s81;s31s35s37s42s81s82s83;s79s80;s31s37s80s85;s40s42s81s82s84;s81s83s87;s42s72s73s84s86s87s88;s72s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.256">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.12592"
                           xFract="0.98861017"
                           y3="0.1479"
                           yFract="0.01864179"
                           z3="28.90161"
                           zFract="0.99656253"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.41776"
                           xFract="0.00274665"
                           y3="2.9339"
                           yFract="0.36979816"
                           z3="11.08103"
                           zFract="0.38208734"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.9586"
                           xFract="0.01393437"
                           y3="1.03585"
                           yFract="0.13056185"
                           z3="11.02755"
                           zFract="0.38024328"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.91082"
                           xFract="0.34248677"
                           y3="2.61798"
                           yFract="0.32997859"
                           z3="11.82542"
                           zFract="0.40775481"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.35507"
                           xFract="0.33873705"
                           y3="0.74977"
                           yFract="0.09450341"
                           z3="11.83412"
                           zFract="0.40805479"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.42629"
                           xFract="0.67916823"
                           y3="2.35984"
                           yFract="0.29744179"
                           z3="12.45833"
                           zFract="0.42957831"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.78889"
                           xFract="0.67490321"
                           y3="0.39674"
                           yFract="0.05000638"
                           z3="12.53537"
                           zFract="0.43223474"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.64502"
                           xFract="0.02324077"
                           y3="7.90797"
                           yFract="0.99674588"
                           z3="13.24581"
                           zFract="0.45673158"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22602"
                           xFract="0.34738579"
                           y3="1.73069"
                           yFract="0.21814171"
                           z3="13.9147"
                           zFract="0.47979571"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.82615"
                           xFract="0.34423481"
                           y3="3.72169"
                           yFract="0.46909373"
                           z3="13.85167"
                           zFract="0.47762236"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.73951"
                           xFract="0.70355504"
                           y3="1.27686"
                           yFract="0.16093953"
                           z3="14.68004"
                           zFract="0.50618556"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.2466"
                           xFract="0.69397584"
                           y3="3.21766"
                           yFract="0.40556418"
                           z3="14.64324"
                           zFract="0.50491665"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.08266"
                           xFract="0.03207873"
                           y3="1.00785"
                           yFract="0.12703264"
                           z3="15.42812"
                           zFract="0.53198027"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.67101"
                           xFract="0.03922825"
                           y3="2.88227"
                           yFract="0.36329055"
                           z3="15.46608"
                           zFract="0.53328917"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.55806"
                           xFract="0.37823909"
                           y3="0.60663"
                           yFract="0.07646159"
                           z3="16.09735"
                           zFract="0.55505613"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.03458"
                           xFract="0.36272673"
                           y3="2.56883"
                           yFract="0.32378356"
                           z3="16.23578"
                           zFract="0.55982936"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.71469"
                           xFract="0.01162701"
                           y3="1.98475"
                           yFract="0.25016425"
                           z3="13.22246"
                           zFract="0.45592644"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.72288"
                           xFract="0.98335453"
                           y3="2.15589"
                           yFract="0.27173528"
                           z3="0.09834"
                           zFract="0.00339088"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.65184"
                           xFract="0.31688492"
                           y3="3.77944"
                           yFract="0.47637273"
                           z3="0.68786"
                           zFract="0.02371825"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09443"
                           xFract="0.31806974"
                           y3="1.86026"
                           yFract="0.23447313"
                           z3="0.86757"
                           zFract="0.02991486"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.01741"
                           xFract="0.64260675"
                           y3="3.4464"
                           yFract="0.4343953"
                           z3="1.25612"
                           zFract="0.04331254"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.4754"
                           xFract="0.64172759"
                           y3="1.56655"
                           yFract="0.19745298"
                           z3="1.24126"
                           zFract="0.04280015"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.56635"
                           xFract="0.97677967"
                           y3="3.25413"
                           yFract="0.41016097"
                           z3="2.15235"
                           zFract="0.07421564"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.88612"
                           xFract="0.97224886"
                           y3="1.24121"
                           yFract="0.15644609"
                           z3="2.18605"
                           zFract="0.07537765"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.85336"
                           xFract="0.31103911"
                           y3="2.85948"
                           yFract="0.36041802"
                           z3="2.9664"
                           zFract="0.10228507"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.23357"
                           xFract="0.30604684"
                           y3="0.92516"
                           yFract="0.11661013"
                           z3="2.97631"
                           zFract="0.10262677"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.20322"
                           xFract="0.64834877"
                           y3="2.39228"
                           yFract="0.30153064"
                           z3="3.53418"
                           zFract="0.12186281"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.58209"
                           xFract="0.64744926"
                           y3="0.41573"
                           yFract="0.05239994"
                           z3="3.53271"
                           zFract="0.12181212"/>
                     <atom elementType="Cu"
                           id="a37"
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                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
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                     <bond atomRefs2="a87 a92" order="S"/>
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                     <bond atomRefs2="a87 a88" order="S"/>
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                     <bond atomRefs2="a89 a90" order="S"/>
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                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
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                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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               </molecule>
               <molecule id="calculation.position.257">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.12191"
                           xFract="0.986912"
                           y3="0.15983"
                           yFract="0.02014549"
                           z3="28.90919"
                           zFract="0.99682389"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.42424"
                           xFract="0.00384739"
                           y3="2.93092"
                           yFract="0.36942255"
                           z3="11.08282"
                           zFract="0.38214906"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.96587"
                           xFract="0.01453977"
                           y3="1.03875"
                           yFract="0.13092738"
                           z3="11.02341"
                           zFract="0.38010053"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.91063"
                           xFract="0.34285858"
                           y3="2.61406"
                           yFract="0.3294845"
                           z3="11.83173"
                           zFract="0.40797238"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.35905"
                           xFract="0.33885851"
                           y3="0.75344"
                           yFract="0.09496599"
                           z3="11.84669"
                           zFract="0.40848822"/>
                     <atom elementType="Cu"
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                           xFract="0.67948366"
                           y3="2.36553"
                           yFract="0.29815898"
                           z3="12.45869"
                           zFract="0.42959072"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.79719"
                           xFract="0.6765403"
                           y3="0.39067"
                           yFract="0.0492413"
                           z3="12.53949"
                           zFract="0.43237681"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.64395"
                           xFract="0.02393547"
                           y3="7.89977"
                           yFract="0.99571232"
                           z3="13.2461"
                           zFract="0.45674157"/>
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                           x3="4.23562"
                           xFract="0.34879924"
                           y3="1.72843"
                           yFract="0.21785685"
                           z3="13.91695"
                           zFract="0.4798733"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.83255"
                           xFract="0.34558281"
                           y3="3.71616"
                           yFract="0.46839671"
                           z3="13.84821"
                           zFract="0.47750306"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.74361"
                           xFract="0.70358847"
                           y3="1.28155"
                           yFract="0.16153067"
                           z3="14.6887"
                           zFract="0.50648417"/>
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                           id="a17"
                           x3="8.24659"
                           xFract="0.69497488"
                           y3="3.20774"
                           yFract="0.40431383"
                           z3="14.6383"
                           zFract="0.50474632"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.08592"
                           xFract="0.03137013"
                           y3="1.01887"
                           yFract="0.12842164"
                           z3="15.42803"
                           zFract="0.53197716"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.67233"
                           xFract="0.03980167"
                           y3="2.8782"
                           yFract="0.36277755"
                           z3="15.45859"
                           zFract="0.53303091"/>
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                           id="a20"
                           x3="3.55111"
                           xFract="0.37764598"
                           y3="0.6040"
                           yFract="0.0761301"
                           z3="16.09873"
                           zFract="0.55510371"/>
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                           id="a21"
                           x3="5.03197"
                           xFract="0.36141824"
                           y3="2.57861"
                           yFract="0.32501627"
                           z3="16.22693"
                           zFract="0.5595242"/>
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                           xFract="0.01214472"
                           y3="1.9822"
                           yFract="0.24984284"
                           z3="13.2475"
                           zFract="0.45678985"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a26"
                           x3="9.71943"
                           xFract="0.98291234"
                           y3="2.15605"
                           yFract="0.27175545"
                           z3="0.1037"
                           zFract="0.0035757"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.65119"
                           xFract="0.31586084"
                           y3="3.7888"
                           yFract="0.47755249"
                           z3="0.68166"
                           zFract="0.02350446"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09327"
                           xFract="0.31752516"
                           y3="1.86424"
                           yFract="0.23497478"
                           z3="0.85873"
                           zFract="0.02961005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.01609"
                           xFract="0.64243869"
                           y3="3.44645"
                           yFract="0.4344016"
                           z3="1.25458"
                           zFract="0.04325944"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.46948"
                           xFract="0.64005066"
                           y3="1.57593"
                           yFract="0.19863527"
                           z3="1.24423"
                           zFract="0.04290256"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.56714"
                           xFract="0.97645978"
                           y3="3.25827"
                           yFract="0.41068279"
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                     <bond atomRefs2="a95 a96" order="S"/>
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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               <molecule id="calculation.position.258">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
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                           x3="8.11803"
                           xFract="0.98526214"
                           y3="0.17144"
                           yFract="0.02160885"
                           z3="28.91777"
                           zFract="0.99711974"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                           xFract="0.00488975"
                           y3="2.92896"
                           yFract="0.3691755"
                           z3="11.08405"
                           zFract="0.38219147"/>
                     <atom elementType="Cu"
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                           x3="0.97201"
                           xFract="0.01506612"
                           y3="1.04105"
                           yFract="0.13121728"
                           z3="11.01962"
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                     <atom elementType="Cu"
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                           xFract="0.34316895"
                           y3="2.61108"
                           yFract="0.32910889"
                           z3="11.83703"
                           zFract="0.40815513"/>
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                           x3="3.36271"
                           xFract="0.33903926"
                           y3="0.75613"
                           yFract="0.09530505"
                           z3="11.85879"
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                           y3="2.37036"
                           yFract="0.29876777"
                           z3="12.45939"
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                           x3="1.61948"
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                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
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                           y3="0.38408"
                           yFract="0.04841067"
                           z3="12.54374"
                           zFract="0.43252335"/>
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                           y3="7.89178"
                           yFract="0.99470524"
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                           y3="1.72583"
                           yFract="0.21752914"
                           z3="13.92031"
                           zFract="0.47998915"/>
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                           xFract="0.34698508"
                           y3="3.70981"
                           yFract="0.46759634"
                           z3="13.84558"
                           zFract="0.47741237"/>
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                           y3="1.28621"
                           yFract="0.16211803"
                           z3="14.69762"
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                           x3="8.24681"
                           xFract="0.6959025"
                           y3="3.19881"
                           yFract="0.40318826"
                           z3="14.63351"
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                           x3="1.08934"
                           xFract="0.03078717"
                           y3="1.02884"
                           yFract="0.12967829"
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                           y3="2.87465"
                           yFract="0.3623301"
                           z3="15.45111"
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                           y3="0.60109"
                           yFract="0.07576331"
                           z3="16.10028"
                           zFract="0.55515716"/>
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                           y3="2.58859"
                           yFract="0.32627418"
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                           zFract="0.55920732"/>
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                           y3="1.97967"
                           yFract="0.24952395"
                           z3="13.27243"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           yFract="0.29166649"
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                     <atomArray count="96" elementType="Cu"/>
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                           z3="15.42889"
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                           xFract="0.04082735"
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                           yFract="0.36195701"
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                           xFract="0.0000"
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                           z3="8.13106"
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                           xFract="0.98228786"
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                           yFract="0.41158022"
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                           yFract="0.28898051"
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                           zFract="0.57720996"/>
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                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
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                           xFract="0.68161937"
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                           yFract="0.04658809"
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                           xFract="0.0255616"
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                           yFract="0.9927982"
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                           xFract="0.3531666"
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                           yFract="0.21674011"
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                           xFract="0.34994407"
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                           yFract="0.46570065"
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                           xFract="0.70305893"
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                           yFract="0.1632562"
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                           yFract="0.40139845"
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                           xFract="0.03003597"
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                           yFract="0.13171641"
                           z3="15.43004"
                           zFract="0.53204647"/>
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                           xFract="0.04127"
                           y3="2.86937"
                           yFract="0.36166459"
                           z3="15.43656"
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                           xFract="0.37589946"
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                           yFract="0.07494025"
                           z3="16.10401"
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                           xFract="0.35787973"
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                           yFract="0.32882655"
                           z3="16.19854"
                           zFract="0.55854528"/>
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                           xFract="0.0138583"
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                           yFract="0.24889878"
                           z3="13.32055"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
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                           xFract="0.6666669"
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                           zFract="0.2803688"/>
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                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           xFract="0.98210772"
                           y3="2.15455"
                           yFract="0.27156638"
                           z3="0.11804"
                           zFract="0.00407016"/>
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                           xFract="0.31279238"
                           y3="3.81623"
                           yFract="0.48100986"
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                           zFract="0.02283587"/>
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                           y3="1.87328"
                           yFract="0.23611421"
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                           xFract="0.64240317"
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                           yFract="0.43444445"
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                           xFract="0.63590244"
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                           yFract="0.20130738"
                           z3="1.25464"
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                           xFract="0.31934799"
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                           yFract="0.35479271"
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                           xFract="0.31338997"
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                           xFract="0.65197076"
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                           yFract="0.29891272"
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                           xFract="0.33238246"
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                           xFract="0.0000005"
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                           xFract="-0.00000028"
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                           yFract="0.29980006"
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                           xFract="-0.00000002"
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                           xFract="0.02595948"
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                           yFract="0.21627249"
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                           xFract="0.35149093"
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                           xFract="0.02987643"
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                           xFract="0.04166059"
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                           xFract="0.0144993"
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                           xFract="0.0000"
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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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5s6;s3s6s7s8;s4s5s8;s3s6s7;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14;s10s15s16;;s14s18;s14s18s19;s14s16s19s20;s6s7s9s14s18s19;s7s11;s2s4s5;s3s5s24;;;s27;s26s27;s27s28s29;s26;s26s29s30s31;s27s28s30;s28s33;s29s30s32s33;s33s34s35;s31s32s35;s32s35s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s47;s26s31;;s2s4s50;s50;s4s50s51s52;s13s51;s2s6s8s54;s13s50s51s53s54;s2s4s8s10s15s51s54s55s56;s52s53s56;s2s51s54s55;s4s10s17s53s56s57s58;s6s8s14s19s22s55;s13s15s57s60;s13s58s62;s58s60;s58s63s64;s15s19s21s61;s13s62s66;s15s17s21s48s62s66s67;s62s63s64s67s68;s15s54s55s57s61s66;s2s3s6s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;;;s27s29s75;s75;s29s31s49s75s76s77;s77;s31s49s77s78s79;s75s76s78;s27s29s33s35s40s76;s77s78s80s81;s31s35s37s42s81s82s83;s79s80;s31s37s80s83s84s85;s40s42s81s82s84;s81s83s87;s42s72s73s84s86s87s88;s72s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.262">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.10341"
                           xFract="0.97916208"
                           y3="0.21403"
                           yFract="0.02697703"
                           z3="28.96135"
                           zFract="0.99862243"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.46054"
                           xFract="0.00836158"
                           y3="2.93061"
                           yFract="0.36938347"
                           z3="11.08404"
                           zFract="0.38219113"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.98522"
                           xFract="0.0163698"
                           y3="1.0443"
                           yFract="0.13162692"
                           z3="11.00992"
                           zFract="0.37963538"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.91471"
                           xFract="0.34399367"
                           y3="2.6078"
                           yFract="0.32869547"
                           z3="11.84687"
                           zFract="0.40849443"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.37393"
                           xFract="0.34033818"
                           y3="0.75699"
                           yFract="0.09541344"
                           z3="11.90053"
                           zFract="0.41034469"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.46293"
                           xFract="0.68177124"
                           y3="2.3789"
                           yFract="0.29984418"
                           z3="12.46488"
                           zFract="0.42980416"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.8361"
                           xFract="0.68504618"
                           y3="0.35397"
                           yFract="0.04461551"
                           z3="12.56153"
                           zFract="0.43313677"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.63302"
                           xFract="0.02628729"
                           y3="7.86306"
                           yFract="0.99108527"
                           z3="13.24405"
                           zFract="0.45667089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.28197"
                           xFract="0.35620523"
                           y3="1.71175"
                           yFract="0.21575445"
                           z3="13.94502"
                           zFract="0.48084118"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.86125"
                           xFract="0.35307987"
                           y3="3.67696"
                           yFract="0.46345582"
                           z3="13.84309"
                           zFract="0.47732651"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.75046"
                           xFract="0.70222009"
                           y3="1.30351"
                           yFract="0.16429858"
                           z3="14.73419"
                           zFract="0.50805272"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.24964"
                           xFract="0.69853993"
                           y3="3.17612"
                           yFract="0.40032834"
                           z3="14.6187"
                           zFract="0.50407049"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.10345"
                           xFract="0.02986263"
                           y3="1.05529"
                           yFract="0.13301213"
                           z3="15.43439"
                           zFract="0.53219647"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.68085"
                           xFract="0.04199531"
                           y3="2.86688"
                           yFract="0.36135074"
                           z3="15.42329"
                           zFract="0.53181372"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.5146"
                           xFract="0.37482509"
                           y3="0.58726"
                           yFract="0.07402013"
                           z3="16.10876"
                           zFract="0.55544956"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.02866"
                           xFract="0.35594657"
                           y3="2.62882"
                           yFract="0.3313449"
                           z3="16.17873"
                           zFract="0.55786221"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.73129"
                           xFract="0.01518251"
                           y3="1.96982"
                           yFract="0.24828242"
                           z3="13.36404"
                           zFract="0.46080829"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.70896"
                           xFract="0.98201661"
                           y3="2.15211"
                           yFract="0.27125884"
                           z3="0.12559"
                           zFract="0.0043305"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.64656"
                           xFract="0.31078174"
                           y3="3.8335"
                           yFract="0.48318662"
                           z3="0.64937"
                           zFract="0.02239106"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.07915"
                           xFract="0.3144907"
                           y3="1.87704"
                           yFract="0.23658814"
                           z3="0.8029"
                           zFract="0.02768496"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.01885"
                           xFract="0.64264443"
                           y3="3.44779"
                           yFract="0.4345705"
                           z3="1.25626"
                           zFract="0.04331737"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.4436"
                           xFract="0.63387894"
                           y3="1.60544"
                           yFract="0.2023548"
                           z3="1.26258"
                           zFract="0.04353529"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.5595"
                           xFract="0.97405719"
                           y3="3.27274"
                           yFract="0.41250664"
                           z3="2.13338"
                           zFract="0.07356153"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.90705"
                           xFract="0.97114613"
                           y3="1.27778"
                           yFract="0.16105549"
                           z3="2.20713"
                           zFract="0.07610452"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.89637"
                           xFract="0.32332845"
                           y3="2.79028"
                           yFract="0.35169583"
                           z3="2.95755"
                           zFract="0.10197991"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.28872"
                           xFract="0.31679628"
                           y3="0.8861"
                           yFract="0.11168688"
                           z3="2.88931"
                           zFract="0.09962691"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.22352"
                           xFract="0.65364685"
                           y3="2.3646"
                           yFract="0.29804176"
                           z3="3.52256"
                           zFract="0.12146214"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.62091"
                           xFract="0.65429437"
                           y3="0.39539"
                           yFract="0.04983622"
                           z3="3.51411"
                           zFract="0.12117077"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.69967"
                           xFract="0.9760444"
                           y3="2.19996"
                           yFract="0.27729001"
                           z3="4.41196"
                           zFract="0.15212973"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.19405"
                           xFract="0.99144886"
                           y3="0.20319"
                           yFract="0.02561072"
                           z3="4.25465"
                           zFract="0.14670549"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.03906"
                           xFract="0.33551068"
                           y3="1.61948"
                           yFract="0.20412445"
                           z3="5.21536"
                           zFract="0.17983193"/>
                     <atom elementType="Cu"
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                           xFract="0.33355588"
                           y3="3.63667"
                           yFract="0.45837754"
                           z3="5.09738"
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                     <atom elementType="Cu"
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                           x3="6.48779"
                           xFract="0.67037011"
                           y3="1.29767"
                           yFract="0.16356248"
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                           zFract="0.20139303"/>
                     <atom elementType="Cu"
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                           xFract="0.66861751"
                           y3="3.30351"
                           yFract="0.41638498"
                           z3="5.79537"
                           zFract="0.19983138"/>
                     <atom elementType="Cu"
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                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
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                           zFract="0.25488063"/>
                     <atom elementType="Cu"
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                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.9016"
                           xFract="0.69485948"
                           y3="0.33687"
                           yFract="0.04246017"
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                           zFract="0.58420275"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.6710"
                           xFract="0.71573562"
                           y3="2.2969"
                           yFract="0.28950864"
                           z3="16.76144"
                           zFract="0.57795476"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="11.41268"
                           xFract="0.99680525"
                           y3="4.09207"
                           yFract="0.51577761"
                           z3="0.02996"
                           zFract="0.00103306"/>
                     <atom elementType="Cu"
                           id="a50"
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           xFract="0.00181644"
                           y3="6.96275"
                           yFract="0.87760732"
                           z3="11.0841"
                           zFract="0.3821932"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="4.1480"
                           xFract="0.01141666"
                           y3="4.96702"
                           yFract="0.62605911"
                           z3="10.94138"
                           zFract="0.37727204"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.16744"
                           xFract="0.34012307"
                           y3="6.62995"
                           yFract="0.83566014"
                           z3="11.62907"
                           zFract="0.40098442"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.52467"
                           xFract="0.34473584"
                           y3="4.57223"
                           yFract="0.57629852"
                           z3="11.71276"
                           zFract="0.40387015"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.43906"
                           xFract="0.65867811"
                           y3="6.25292"
                           yFract="0.78813807"
                           z3="12.46813"
                           zFract="0.42991623"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.91157"
                           xFract="0.66482442"
                           y3="4.32118"
                           yFract="0.54465537"
                           z3="12.59448"
                           zFract="0.43427293"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="3.26273"
                           xFract="0.00544525"
                           y3="3.94201"
                           yFract="0.49686357"
                           z3="13.11164"
                           zFract="0.45210523"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.32632"
                           xFract="0.33558175"
                           y3="5.64483"
                           yFract="0.71149246"
                           z3="14.02098"
                           zFract="0.48346038"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="9.06643"
                           xFract="0.34622189"
                           y3="7.6705"
                           yFract="0.9668144"
                           z3="13.95537"
                           zFract="0.48119806"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="10.05076"
                           xFract="0.71456784"
                           y3="5.22308"
                           yFract="0.65833374"
                           z3="14.63538"
                           zFract="0.50464563"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.57982"
                           xFract="0.70581322"
                           y3="7.18261"
                           yFract="0.90531918"
                           z3="14.69132"
                           zFract="0.50657451"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="4.32721"
                           xFract="0.0469363"
                           y3="4.83425"
                           yFract="0.60932436"
                           z3="15.28428"
                           zFract="0.52702049"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="5.88141"
                           xFract="0.0203743"
                           y3="7.00117"
                           yFract="0.8824499"
                           z3="15.48297"
                           zFract="0.53387156"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.68188"
                           xFract="0.36429493"
                           y3="4.5708"
                           yFract="0.57611828"
                           z3="16.08536"
                           zFract="0.5546427"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="8.41313"
                           xFract="0.38388503"
                           y3="6.49686"
                           yFract="0.81888505"
                           z3="16.11912"
                           zFract="0.55580678"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="4.8190"
                           xFract="0.00138703"
                           y3="5.88829"
                           yFract="0.74217894"
                           z3="13.05243"
                           zFract="0.4500636"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5s6;s3s6s7s8;s4s5s8;s3s6s7;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;;s14s18;s14s18s19;s14s16s19s20;s6s7s9s14s18s19;s7s11;s2s4s5;s3s5s24;;;s27;s26s27;s27s28s29;s26;s26s29s30s31;s27s28s30;s28s33;s29s30s32s33;s30s33s34s35;s31s32s35;s32s35s36s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s47;s26s31;;s2s4s50;s50;s4s50s51s52;s13s51;s2s6s8s54;s13s50s51s53s54;s2s4s8s10s15s51s54s55s56;s52s53s56;s2s51s54s55;s4s10s17s53s56s57s58;s6s8s14s19s22s55;s13s15s57s60;s13s58s62;s58s60;s58s63s64;s15s19s21s61;s13s62s66;s15s17s21s48s62s66s67;s62s63s64s67s68;s13s15s54s55s57s61s66;s2s3s6s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;;;s27s29s75;s75;s29s31s49s75s76s77;s77;s31s49s77s78s79;s75s76s78;s27s29s33s35s40s76;s77s78s80s81;s31s35s37s42s81s82s83;s79s80;s31s37s80s83s84s85;s40s42s81s82s84;s81s83s87;s42s72s73s84s86s87s88;s72s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.263">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.09989"
                           xFract="0.97776541"
                           y3="0.22357"
                           yFract="0.02817948"
                           z3="28.97436"
                           zFract="0.99907103"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.46805"
                           xFract="0.00904099"
                           y3="2.93307"
                           yFract="0.36969354"
                           z3="11.08293"
                           zFract="0.38215285"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.98574"
                           xFract="0.0164925"
                           y3="1.04372"
                           yFract="0.13155381"
                           z3="11.00925"
                           zFract="0.37961228"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.91685"
                           xFract="0.34416216"
                           y3="2.60875"
                           yFract="0.32881521"
                           z3="11.84639"
                           zFract="0.40847788"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.3759"
                           xFract="0.34079221"
                           y3="0.7549"
                           yFract="0.09515001"
                           z3="11.90888"
                           zFract="0.41063261"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.46734"
                           xFract="0.68240964"
                           y3="2.37797"
                           yFract="0.29972696"
                           z3="12.46672"
                           zFract="0.42986761"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.84321"
                           xFract="0.68673697"
                           y3="0.34591"
                           yFract="0.0435996"
                           z3="12.56596"
                           zFract="0.43328952"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.63019"
                           xFract="0.02654986"
                           y3="7.85699"
                           yFract="0.99032019"
                           z3="13.24286"
                           zFract="0.45662986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.29093"
                           xFract="0.35776753"
                           y3="1.70723"
                           yFract="0.21518474"
                           z3="13.95382"
                           zFract="0.48114462"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.86642"
                           xFract="0.35470653"
                           y3="3.66716"
                           yFract="0.4622206"
                           z3="13.84431"
                           zFract="0.47736858"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.7491"
                           xFract="0.701673"
                           y3="1.30727"
                           yFract="0.1647725"
                           z3="14.74319"
                           zFract="0.50836305"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.25068"
                           xFract="0.69885794"
                           y3="3.17424"
                           yFract="0.40009138"
                           z3="14.61678"
                           zFract="0.50400428"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.1067"
                           xFract="0.02999174"
                           y3="1.05799"
                           yFract="0.13335245"
                           z3="15.43781"
                           zFract="0.53231439"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.6830"
                           xFract="0.04227091"
                           y3="2.86678"
                           yFract="0.36133814"
                           z3="15.41743"
                           zFract="0.53161166"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.50744"
                           xFract="0.37433109"
                           y3="0.58339"
                           yFract="0.07353234"
                           z3="16.11159"
                           zFract="0.55554714"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.02999"
                           xFract="0.35513776"
                           y3="2.63847"
                           yFract="0.33256121"
                           z3="16.16881"
                           zFract="0.55752016"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.7352"
                           xFract="0.01591041"
                           y3="1.96739"
                           yFract="0.24797614"
                           z3="13.38321"
                           zFract="0.46146929"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.70837"
                           xFract="0.98210004"
                           y3="2.15056"
                           yFract="0.27106347"
                           z3="0.12861"
                           zFract="0.00443463"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.64529"
                           xFract="0.30979907"
                           y3="3.84169"
                           yFract="0.48421892"
                           z3="0.64312"
                           zFract="0.02217556"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.07484"
                           xFract="0.31383138"
                           y3="1.8783"
                           yFract="0.23674695"
                           z3="0.78956"
                           zFract="0.02722499"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.02088"
                           xFract="0.64280236"
                           y3="3.44871"
                           yFract="0.43468646"
                           z3="1.25834"
                           zFract="0.04338909"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.43916"
                           xFract="0.63308256"
                           y3="1.6079"
                           yFract="0.20266487"
                           z3="1.26677"
                           zFract="0.04367976"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.55609"
                           xFract="0.97348582"
                           y3="3.27423"
                           yFract="0.41269444"
                           z3="2.13294"
                           zFract="0.07354636"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.91154"
                           xFract="0.97131645"
                           y3="1.28159"
                           yFract="0.16153571"
                           z3="2.20802"
                           zFract="0.0761352"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.90156"
                           xFract="0.32520765"
                           y3="2.7780"
                           yFract="0.35014802"
                           z3="2.95506"
                           zFract="0.10189405"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.29557"
                           xFract="0.31840555"
                           y3="0.87853"
                           yFract="0.11073274"
                           z3="2.87489"
                           zFract="0.09912969"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.22789"
                           xFract="0.65442551"
                           y3="2.36223"
                           yFract="0.29774304"
                           z3="3.52296"
                           zFract="0.12147593"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.62854"
                           xFract="0.6554958"
                           y3="0.39282"
                           yFract="0.04951229"
                           z3="3.51266"
                           zFract="0.12112077"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.70217"
                           xFract="0.97605164"
                           y3="2.20295"
                           yFract="0.27766688"
                           z3="4.41705"
                           zFract="0.15230523"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.19357"
                           xFract="0.99198148"
                           y3="0.19732"
                           yFract="0.02487084"
                           z3="4.25197"
                           zFract="0.14661308"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.04263"
                           xFract="0.33668967"
                           y3="1.61216"
                           yFract="0.20320181"
                           z3="5.21866"
                           zFract="0.17994572"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.67313"
                           xFract="0.33415232"
                           y3="3.63427"
                           yFract="0.45807503"
                           z3="5.10209"
                           zFract="0.17592624"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.49033"
                           xFract="0.67010198"
                           y3="1.30344"
                           yFract="0.16428975"
                           z3="5.84029"
                           zFract="0.20138027"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.11484"
                           xFract="0.66905736"
                           y3="3.30341"
                           yFract="0.41637238"
                           z3="5.79237"
                           zFract="0.19972793"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90327"
                           xFract="0.69451314"
                           y3="0.34235"
                           yFract="0.04315089"
                           z3="16.9364"
                           zFract="0.58398759"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.66865"
                           xFract="0.71529314"
                           y3="2.29841"
                           yFract="0.28969896"
                           z3="16.77023"
                           zFract="0.57825785"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="11.40945"
                           xFract="0.99568841"
                           y3="4.09919"
                           yFract="0.51667504"
                           z3="0.02897"
                           zFract="0.00099892"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.7065"
                           xFract="0.00222306"
                           y3="6.96696"
                           yFract="0.87813796"
                           z3="11.07891"
                           zFract="0.38201424"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="4.14039"
                           xFract="0.01204483"
                           y3="4.95147"
                           yFract="0.62409914"
                           z3="10.94698"
                           zFract="0.37746513"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.1781"
                           xFract="0.34157063"
                           y3="6.62865"
                           yFract="0.83549628"
                           z3="11.62497"
                           zFract="0.40084305"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.52015"
                           xFract="0.34431779"
                           y3="4.57084"
                           yFract="0.57612332"
                           z3="11.70634"
                           zFract="0.40364878"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.44731"
                           xFract="0.65922102"
                           y3="6.25764"
                           yFract="0.78873299"
                           z3="12.47774"
                           zFract="0.43024759"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="8.91893"
                           xFract="0.6665723"
                           y3="4.31286"
                           yFract="0.54360669"
                           z3="12.59181"
                           zFract="0.43418086"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="3.27396"
                           xFract="0.00817423"
                           y3="3.9287"
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                     <bond atomRefs2="a71 a91" order="S"/>
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                     <bond atomRefs2="a72 a73" order="S"/>
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                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a78 a83" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5s6;s3s6s7s8;s4s5s8;s3s6s7;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;;s14s18;s14s18s19;s14s15s16s19s20;s6s7s9s14s18s19;s7s11;s2s4s5;s3s5s24;;;s27;s26s27;s27s28s29;s26s29;s26s29s30s31;s27s28s30;s28s33;s29s30s32s33;s30s33s34s35;s31s32s35;s32s35s36s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s47;s26s31;;s2s4s50;s50;s4s50s51s52;s13s51;s2s6s8s54;s13s50s51s53s54;s2s4s8s10s15s51s54s55s56;s52s53s56;s2s51s54s55;s4s10s17s53s56s57s58;s6s8s14s19s22s55;s13s15s57s60;s13s58s62;s58s60;s58s63s64;s15s19s21s61;s13s62;s15s17s21s48s62s66s67;s62s63s64s67s68;s13s15s54s55s57s61s62s66;s2s3s6s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;;;s27s29s75;s75;s29s31s49s75s76s77;s77;s31s49s77s78s79;s75s76s78;s27s29s33s35s40s76;s77s78s80s81;s31s35s37s42s81s82s83;s79s80;s31s37s80s83s84s85;s40s42s81s82s84;s81s83s87;s42s72s73s84s86s87s88;s72s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.264">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.0964"
                           xFract="0.97642286"
                           y3="0.23261"
                           yFract="0.02931891"
                           z3="28.98811"
                           zFract="0.99954515"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.47546"
                           xFract="0.00964149"
                           y3="2.93619"
                           yFract="0.37008679"
                           z3="11.08142"
                           zFract="0.38210079"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.98524"
                           xFract="0.01653966"
                           y3="1.04264"
                           yFract="0.13141769"
                           z3="11.00937"
                           zFract="0.37961641"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.9195"
                           xFract="0.34434322"
                           y3="2.6102"
                           yFract="0.32899797"
                           z3="11.84475"
                           zFract="0.40842133"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.37756"
                           xFract="0.34128963"
                           y3="0.7520"
                           yFract="0.09478449"
                           z3="11.91623"
                           zFract="0.41088605"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.47123"
                           xFract="0.68311793"
                           y3="2.37571"
                           yFract="0.2994421"
                           z3="12.46867"
                           zFract="0.42993485"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.85001"
                           xFract="0.68839552"
                           y3="0.33779"
                           yFract="0.04257613"
                           z3="12.57028"
                           zFract="0.43343848"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.6273"
                           xFract="0.02675057"
                           y3="7.85146"
                           yFract="0.98962317"
                           z3="13.24142"
                           zFract="0.4565802"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.29978"
                           xFract="0.35935961"
                           y3="1.70228"
                           yFract="0.21456083"
                           z3="13.96349"
                           zFract="0.48147805"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.87143"
                           xFract="0.35636384"
                           y3="3.65686"
                           yFract="0.46092235"
                           z3="13.84616"
                           zFract="0.47743237"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.74692"
                           xFract="0.70105388"
                           y3="1.31074"
                           yFract="0.16520987"
                           z3="14.75201"
                           zFract="0.50866718"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.25178"
                           xFract="0.69901698"
                           y3="3.17401"
                           yFract="0.40006239"
                           z3="14.61582"
                           zFract="0.50397118"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.10967"
                           xFract="0.0302587"
                           y3="1.05898"
                           yFract="0.13347723"
                           z3="15.44221"
                           zFract="0.53246611"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.68531"
                           xFract="0.0424856"
                           y3="2.86748"
                           yFract="0.36142637"
                           z3="15.41223"
                           zFract="0.53143236"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.50048"
                           xFract="0.37387086"
                           y3="0.57943"
                           yFract="0.07303321"
                           z3="16.11477"
                           zFract="0.55565679"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.0320"
                           xFract="0.35444621"
                           y3="2.64779"
                           yFract="0.33373593"
                           z3="16.15899"
                           zFract="0.55718155"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.73949"
                           xFract="0.01668323"
                           y3="1.96498"
                           yFract="0.24767237"
                           z3="13.40026"
                           zFract="0.4620572"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.70834"
                           xFract="0.98227078"
                           y3="2.14883"
                           yFract="0.27084542"
                           z3="0.13106"
                           zFract="0.00451911"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.64391"
                           xFract="0.30883911"
                           y3="3.84952"
                           yFract="0.48520583"
                           z3="0.63709"
                           zFract="0.02196763"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.07013"
                           xFract="0.31315997"
                           y3="1.87919"
                           yFract="0.23685913"
                           z3="0.77559"
                           zFract="0.02674328"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.02323"
                           xFract="0.64296653"
                           y3="3.44996"
                           yFract="0.43484401"
                           z3="1.26094"
                           zFract="0.04347874"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.43494"
                           xFract="0.63242024"
                           y3="1.6093"
                           yFract="0.20284133"
                           z3="1.27108"
                           zFract="0.04382838"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.55224"
                           xFract="0.97291053"
                           y3="3.27522"
                           yFract="0.41281922"
                           z3="2.13323"
                           zFract="0.07355635"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.91632"
                           xFract="0.97159417"
                           y3="1.28469"
                           yFract="0.16192644"
                           z3="2.20823"
                           zFract="0.07614245"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.90615"
                           xFract="0.32699258"
                           y3="2.76592"
                           yFract="0.34862542"
                           z3="2.95235"
                           zFract="0.1018006"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.30165"
                           xFract="0.31994493"
                           y3="0.87071"
                           yFract="0.10974708"
                           z3="2.86074"
                           zFract="0.09864178"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.23251"
                           xFract="0.6551574"
                           y3="2.36063"
                           yFract="0.29754137"
                           z3="3.52409"
                           zFract="0.12151489"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.63634"
                           xFract="0.65668494"
                           y3="0.39058"
                           yFract="0.04922995"
                           z3="3.51181"
                           zFract="0.12109146"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.70556"
                           xFract="0.97623132"
                           y3="2.20532"
                           yFract="0.2779656"
                           z3="4.42168"
                           zFract="0.15246488"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.19287"
                           xFract="0.99255045"
                           y3="0.19082"
                           yFract="0.02405156"
                           z3="4.25041"
                           zFract="0.14655929"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.04645"
                           xFract="0.33782088"
                           y3="1.60562"
                           yFract="0.20237749"
                           z3="5.22141"
                           zFract="0.18004054"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.67633"
                           xFract="0.33474716"
                           y3="3.63229"
                           yFract="0.45782547"
                           z3="5.10739"
                           zFract="0.17610899"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.49311"
                           xFract="0.66982617"
                           y3="1.30958"
                           yFract="0.16506366"
                           z3="5.83989"
                           zFract="0.20136648"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.11769"
                           xFract="0.66937403"
                           y3="3.30376"
                           yFract="0.4164165"
                           z3="5.7901"
                           zFract="0.19964966"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90483"
                           xFract="0.69413608"
                           y3="0.3480"
                           yFract="0.04386303"
                           z3="16.92953"
                           zFract="0.5837507"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.66538"
                           xFract="0.71472495"
                           y3="2.30004"
                           yFract="0.28990441"
                           z3="16.77972"
                           zFract="0.57858507"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="11.40584"
                           xFract="0.9945065"
                           y3="4.10649"
                           yFract="0.51759516"
                           z3="0.02768"
                           zFract="0.00095444"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
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                     <bond atomRefs2="a77 a78" order="S"/>
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                     <bond atomRefs2="a78 a84" order="S"/>
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                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
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                     <bond atomRefs2="a82 a84" order="S"/>
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                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5s6;s3s6s7s8;s4s5s8;s3s6s7;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;;s14s18;s14s18s19;s14s15s16s19s20;s6s7s9s14s18s19;s7s11;s2s4s5;s3s5s24;;;s27;s26s27;s27s28s29;s26s29;s26s29s30s31;s27s28s30;s28s33;s29s30s32s33;s30s33s34s35;s31s32s35;s32s35s36s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s47;s26s31;;s2s4s50;s50;s4s50s51s52;s13s51;s2s6s8s54;s13s50s51s53s54;s2s4s8s10s15s51s54s55s56;s52s53s56;s2s51s54s55;s4s10s17s53s56s57s58;s6s8s14s19s22s55;s13s15s57s60;s13s58;s58s60;s58s63s64;s15s19s21s61;s13s62;s15s17s21s48s62s66s67;s62s63s64s67s68;s13s15s54s55s57s61s62s66;s2s3s6s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;;;s27s29s75;s75;s29s31s49s75s76s77;s77;s31s49s77s78s79;s75s76s78;s27s29s33s35s40s76s81;s77s78s80s81;s31s37s42s78s81s82s83;s79s80;s31s37s80s83s84s85;s40s42s81s82s84;s81s83s87;s42s72s73s84s86s87s88;s72s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.265">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.09292"
                           xFract="0.97513499"
                           y3="0.24112"
                           yFract="0.03039154"
                           z3="0.00123"
                           zFract="0.00004241"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.48266"
                           xFract="0.01016161"
                           y3="2.93985"
                           yFract="0.37054811"
                           z3="11.07954"
                           zFract="0.38203596"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.98375"
                           xFract="0.01650992"
                           y3="1.04111"
                           yFract="0.13122484"
                           z3="11.01032"
                           zFract="0.37964917"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.92268"
                           xFract="0.34455242"
                           y3="2.61202"
                           yFract="0.32922737"
                           z3="11.84202"
                           zFract="0.4083272"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.37895"
                           xFract="0.34182531"
                           y3="0.74839"
                           yFract="0.09432947"
                           z3="11.92255"
                           zFract="0.41110397"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.47459"
                           xFract="0.68389286"
                           y3="2.37214"
                           yFract="0.29899213"
                           z3="12.47071"
                           zFract="0.43000519"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.85649"
                           xFract="0.69001052"
                           y3="0.32971"
                           yFract="0.0415577"
                           z3="12.57443"
                           zFract="0.43358158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.62443"
                           xFract="0.02689325"
                           y3="7.84653"
                           yFract="0.98900178"
                           z3="13.23973"
                           zFract="0.45652193"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30853"
                           xFract="0.3609827"
                           y3="1.6969"
                           yFract="0.21388271"
                           z3="13.97391"
                           zFract="0.48183735"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.87631"
                           xFract="0.35804846"
                           y3="3.64613"
                           yFract="0.45956991"
                           z3="13.84857"
                           zFract="0.47751547"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.7440"
                           xFract="0.70037362"
                           y3="1.31391"
                           yFract="0.16560943"
                           z3="14.7606"
                           zFract="0.50896337"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.25295"
                           xFract="0.69901828"
                           y3="3.17543"
                           yFract="0.40024137"
                           z3="14.61589"
                           zFract="0.50397359"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.11226"
                           xFract="0.03065217"
                           y3="1.05825"
                           yFract="0.13338522"
                           z3="15.44766"
                           zFract="0.53265403"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.68778"
                           xFract="0.04264039"
                           y3="2.86897"
                           yFract="0.36161417"
                           z3="15.40781"
                           zFract="0.53127995"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.49377"
                           xFract="0.37344957"
                           y3="0.57539"
                           yFract="0.072524"
                           z3="16.11832"
                           zFract="0.5557792"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.03469"
                           xFract="0.353882"
                           y3="2.65668"
                           yFract="0.33485646"
                           z3="16.14939"
                           zFract="0.55685053"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.74414"
                           xFract="0.0175005"
                           y3="1.96257"
                           yFract="0.24736861"
                           z3="13.41499"
                           zFract="0.46256511"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.70885"
                           xFract="0.9825193"
                           y3="2.14699"
                           yFract="0.2706135"
                           z3="0.1329"
                           zFract="0.00458255"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.64243"
                           xFract="0.30790612"
                           y3="3.85696"
                           yFract="0.4861436"
                           z3="0.63134"
                           zFract="0.02176937"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06505"
                           xFract="0.31247715"
                           y3="1.87974"
                           yFract="0.23692845"
                           z3="0.76103"
                           zFract="0.02624124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.02582"
                           xFract="0.64312102"
                           y3="3.4516"
                           yFract="0.43505072"
                           z3="1.26403"
                           zFract="0.04358529"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.43095"
                           xFract="0.63188816"
                           y3="1.60969"
                           yFract="0.20289048"
                           z3="1.27546"
                           zFract="0.04397941"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.54806"
                           xFract="0.97234592"
                           y3="3.2757"
                           yFract="0.41287972"
                           z3="2.13422"
                           zFract="0.07359049"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.92138"
                           xFract="0.9719811"
                           y3="1.28705"
                           yFract="0.16222391"
                           z3="2.20784"
                           zFract="0.076129"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.91012"
                           xFract="0.32866767"
                           y3="2.75417"
                           yFract="0.34714441"
                           z3="2.94944"
                           zFract="0.10170026"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.30696"
                           xFract="0.32141343"
                           y3="0.86265"
                           yFract="0.10873117"
                           z3="2.84697"
                           zFract="0.09816697"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.23739"
                           xFract="0.65584174"
                           y3="2.35982"
                           yFract="0.29743927"
                           z3="3.52596"
                           zFract="0.12157937"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.64425"
                           xFract="0.65784935"
                           y3="0.38872"
                           yFract="0.04899551"
                           z3="3.51161"
                           zFract="0.12108457"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.70984"
                           xFract="0.97659149"
                           y3="2.20699"
                           yFract="0.27817609"
                           z3="4.42581"
                           zFract="0.15260729"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.1920"
                           xFract="0.99315591"
                           y3="0.18375"
                           yFract="0.02316044"
                           z3="4.25001"
                           zFract="0.14654549"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.0505"
                           xFract="0.33890084"
                           y3="1.59987"
                           yFract="0.20165274"
                           z3="5.22354"
                           zFract="0.18011399"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.67982"
                           xFract="0.33533546"
                           y3="3.63073"
                           yFract="0.45762884"
                           z3="5.11321"
                           zFract="0.17630968"/>
                     <atom elementType="Cu"
                           id="a41"
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                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
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                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
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                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.266">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.08943"
                           xFract="0.97390033"
                           y3="0.24909"
                           yFract="0.0313961"
                           z3="0.01622"
                           zFract="0.00055929"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.48959"
                           xFract="0.01060503"
                           y3="2.94394"
                           yFract="0.37106363"
                           z3="11.07731"
                           zFract="0.38195907"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.98134"
                           xFract="0.01640791"
                           y3="1.03917"
                           yFract="0.13098032"
                           z3="11.01209"
                           zFract="0.3797102"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.92639"
                           xFract="0.34480287"
                           y3="2.61408"
                           yFract="0.32948702"
                           z3="11.83825"
                           zFract="0.4081972"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.38009"
                           xFract="0.34239262"
                           y3="0.74416"
                           yFract="0.09379631"
                           z3="11.92777"
                           zFract="0.41128396"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.47742"
                           xFract="0.68473644"
                           y3="2.36724"
                           yFract="0.29837451"
                           z3="12.47281"
                           zFract="0.4300776"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.86261"
                           xFract="0.69156896"
                           y3="0.32175"
                           yFract="0.0405544"
                           z3="12.57834"
                           zFract="0.4337164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.62164"
                           xFract="0.02698329"
                           y3="7.84222"
                           yFract="0.98845853"
                           z3="13.23783"
                           zFract="0.45645642"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31714"
                           xFract="0.36263084"
                           y3="1.6911"
                           yFract="0.21315166"
                           z3="13.98493"
                           zFract="0.48221733"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.88108"
                           xFract="0.35975277"
                           y3="3.63507"
                           yFract="0.45817587"
                           z3="13.85148"
                           zFract="0.47761581"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.74041"
                           xFract="0.69964188"
                           y3="1.31677"
                           yFract="0.16596991"
                           z3="14.7689"
                           zFract="0.50924956"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.25417"
                           xFract="0.6988614"
                           y3="3.17848"
                           yFract="0.4006258"
                           z3="14.61705"
                           zFract="0.50401359"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.11442"
                           xFract="0.03116496"
                           y3="1.05581"
                           yFract="0.13307768"
                           z3="15.45424"
                           zFract="0.53288092"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.6904"
                           xFract="0.04273607"
                           y3="2.87123"
                           yFract="0.36189903"
                           z3="15.40428"
                           zFract="0.53115824"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.48736"
                           xFract="0.37306835"
                           y3="0.57132"
                           yFract="0.072011"
                           z3="16.12225"
                           zFract="0.55591471"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.03806"
                           xFract="0.35345218"
                           y3="2.66507"
                           yFract="0.33591396"
                           z3="16.14012"
                           zFract="0.55653089"/>
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                           id="a22"
                           x3="1.74913"
                           xFract="0.01835673"
                           y3="1.96019"
                           yFract="0.24706863"
                           z3="13.4272"
                           zFract="0.46298612"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.7099"
                           xFract="0.98284157"
                           y3="2.14508"
                           yFract="0.27037276"
                           z3="0.13407"
                           zFract="0.0046229"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.64085"
                           xFract="0.30700516"
                           y3="3.86396"
                           yFract="0.4870259"
                           z3="0.62592"
                           zFract="0.02158248"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05967"
                           xFract="0.31178753"
                           y3="1.87999"
                           yFract="0.23695996"
                           z3="0.74595"
                           zFract="0.02572126"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.02858"
                           xFract="0.64325616"
                           y3="3.45364"
                           yFract="0.43530785"
                           z3="1.26757"
                           zFract="0.04370735"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.42717"
                           xFract="0.63147882"
                           y3="1.60912"
                           yFract="0.20281864"
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           yFract="0.27013201"
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                           xFract="-0.00000002"
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                           yFract="0.03863098"
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                           yFract="0.98763169"
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                           yFract="0.21152949"
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                           yFract="0.45530208"
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                           xFract="0.69808739"
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                           xFract="0.69810772"
                           y3="3.1892"
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                           z3="14.62281"
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                           xFract="0.03247952"
                           y3="1.04608"
                           yFract="0.13185127"
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                           xFract="0.04274689"
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                           yFract="0.36274226"
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                           xFract="0.37243559"
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                           yFract="0.07098501"
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                           z3="16.12306"
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                           yFract="0.24647118"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           xFract="0.97084958"
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               <molecule id="calculation.position.269">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.07888"
                           xFract="0.97052832"
                           y3="0.26961"
                           yFract="0.03398251"
                           z3="0.06372"
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                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
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                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
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                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
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                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
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                     <atom elementType="Cu"
                           id="a6"
                           x3="2.50777"
                           xFract="0.01148389"
                           y3="2.95749"
                           yFract="0.37277152"
                           z3="11.06874"
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                     <atom elementType="Cu"
                           id="a7"
                           x3="0.96941"
                           xFract="0.01571103"
                           y3="1.03147"
                           yFract="0.13000978"
                           z3="11.0222"
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                     <atom elementType="Cu"
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                           x3="4.94072"
                           xFract="0.34594438"
                           y3="2.62031"
                           yFract="0.33027227"
                           z3="11.82149"
                           zFract="0.4076193"/>
                     <atom elementType="Cu"
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                           x3="3.3824"
                           xFract="0.34422773"
                           y3="0.72879"
                           yFract="0.09185903"
                           z3="11.93655"
                           zFract="0.4115867"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.48286"
                           xFract="0.68764175"
                           y3="2.34509"
                           yFract="0.29558266"
                           z3="12.47944"
                           zFract="0.43030621"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
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                           x3="5.87854"
                           xFract="0.69579597"
                           y3="0.29934"
                           yFract="0.03772977"
                           z3="12.58813"
                           zFract="0.43405397"/>
                     <atom elementType="Cu"
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                           x3="6.61434"
                           xFract="0.02696709"
                           y3="7.83344"
                           yFract="0.98735188"
                           z3="13.23113"
                           zFract="0.45622539"/>
                     <atom elementType="Cu"
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                           x3="4.34178"
                           xFract="0.36768343"
                           y3="1.67117"
                           yFract="0.21063962"
                           z3="14.02006"
                           zFract="0.48342865"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.89487"
                           xFract="0.36491845"
                           y3="3.60073"
                           yFract="0.45384755"
                           z3="13.86232"
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                     <atom elementType="Cu"
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                           xFract="0.69729574"
                           y3="1.32354"
                           yFract="0.16682322"
                           z3="14.79141"
                           zFract="0.51002574"/>
                     <atom elementType="Cu"
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                           xFract="0.69753502"
                           y3="3.19668"
                           yFract="0.40291979"
                           z3="14.62741"
                           zFract="0.50437082"/>
                     <atom elementType="Cu"
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                           xFract="0.03325202"
                           y3="1.03897"
                           yFract="0.13095511"
                           z3="15.48074"
                           zFract="0.53379467"/>
                     <atom elementType="Cu"
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                           xFract="0.04266975"
                           y3="2.8822"
                           yFract="0.36328172"
                           z3="15.3998"
                           zFract="0.53100376"/>
                     <atom elementType="Cu"
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                           x3="3.4703"
                           xFract="0.37218664"
                           y3="0.55917"
                           yFract="0.07047958"
                           z3="16.13664"
                           zFract="0.5564109"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.05221"
                           xFract="0.35303272"
                           y3="2.68656"
                           yFract="0.33862263"
                           z3="16.11551"
                           zFract="0.55568231"/>
                     <atom elementType="Cu"
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                           x3="1.76558"
                           xFract="0.02110317"
                           y3="1.9531"
                           yFract="0.24617498"
                           z3="13.44783"
                           zFract="0.46369747"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.7162"
                           xFract="0.98417721"
                           y3="2.13955"
                           yFract="0.26967574"
                           z3="0.13327"
                           zFract="0.00459531"/>
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                           id="a27"
                           x3="5.63562"
                           xFract="0.30452711"
                           y3="3.88213"
                           yFract="0.4893161"
                           z3="0.6121"
                           zFract="0.02110595"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.0422"
                           xFract="0.30971071"
                           y3="1.87919"
                           yFract="0.23685913"
                           z3="0.69817"
                           zFract="0.02407375"/>
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                           id="a29"
                           x3="8.03705"
                           xFract="0.64342492"
                           y3="3.46234"
                           yFract="0.43640443"
                           z3="1.2805"
                           zFract="0.04415319"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.41693"
                           xFract="0.63088779"
                           y3="1.60244"
                           yFract="0.20197667"
                           z3="1.29341"
                           zFract="0.04459834"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.53016"
                           xFract="0.97046707"
                           y3="3.27241"
                           yFract="0.41246504"
                           z3="2.14371"
                           zFract="0.07391772"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.94371"
                           xFract="0.97455123"
                           y3="1.28891"
                           yFract="0.16245835"
                           z3="2.20198"
                           zFract="0.07592694"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.91977"
                           xFract="0.3340148"
                           y3="2.71296"
                           yFract="0.34195017"
                           z3="2.93642"
                           zFract="0.10125132"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.3205"
                           xFract="0.3265442"
                           y3="0.82835"
                           yFract="0.10440789"
                           z3="2.79656"
                           zFract="0.09642878"/>
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                           x3="7.2594"
                           xFract="0.65806682"
                           y3="2.36471"
                           yFract="0.29805562"
                           z3="3.54056"
                           zFract="0.1220828"/>
                     <atom elementType="Cu"
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                           xFract="0.66201022"
                           y3="0.38568"
                           yFract="0.04861234"
                           z3="3.51795"
                           zFract="0.12130318"/>
                     <atom elementType="Cu"
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                           xFract="0.97991875"
                           y3="2.20553"
                           yFract="0.27799207"
                           z3="4.43657"
                           zFract="0.15297831"/>
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                           x3="8.1875"
                           xFract="0.99587528"
                           y3="0.15127"
                           yFract="0.01906656"
                           z3="4.25998"
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                           xFract="0.34262962"
                           y3="1.58512"
                           yFract="0.1997936"
                           z3="5.22522"
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                           y3="3.62883"
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                           xFract="0.66854119"
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                           yFract="0.16924325"
                           z3="5.83775"
                           zFract="0.20129269"/>
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                           yFract="0.41755593"
                           z3="5.7897"
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                     <atom elementType="Cu"
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                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
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                     <atom elementType="Cu"
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                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
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                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90988"
                           xFract="0.69173269"
                           y3="0.37802"
                           yFract="0.04764685"
                           z3="16.88748"
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                     <atom elementType="Cu"
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                           x3="7.63713"
                           xFract="0.7101643"
                           y3="2.31067"
                           yFract="0.29124425"
                           z3="16.83466"
                           zFract="0.58047947"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="11.38201"
                           xFract="0.98766934"
                           y3="4.14511"
                           yFract="0.52246294"
                           z3="0.01763"
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                     <atom elementType="Cu"
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
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                     <atom elementType="Cu"
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
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                     <atom elementType="Cu"
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                           xFract="0.00511104"
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                           yFract="0.88130795"
                           z3="11.03927"
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                     <atom elementType="Cu"
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                           xFract="0.0135803"
                           y3="4.86277"
                           yFract="0.61291911"
                           z3="10.9897"
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                     <atom elementType="Cu"
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                           xFract="0.34822917"
                           y3="6.62242"
                           yFract="0.83471103"
                           z3="11.63817"
                           zFract="0.4012982"/>
                     <atom elementType="Cu"
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                           x3="6.49832"
                           xFract="0.34068007"
                           y3="4.58018"
                           yFract="0.57730056"
                           z3="11.67884"
                           zFract="0.40270055"/>
                     <atom elementType="Cu"
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                           x3="10.51824"
                           xFract="0.66453915"
                           y3="6.29177"
                           yFract="0.79303485"
                           z3="12.5314"
                           zFract="0.43209785"/>
                     <atom elementType="Cu"
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                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
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                           x3="8.96596"
                           xFract="0.67667187"
                           y3="4.2703"
                           yFract="0.53824229"
                           z3="12.56109"
                           zFract="0.4331216"/>
                     <atom elementType="Cu"
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                           x3="3.35036"
                           xFract="0.02541195"
                           y3="3.85132"
                           yFract="0.48543271"
                           z3="13.12696"
                           zFract="0.45263348"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.3363"
                           xFract="0.33692314"
                           y3="5.64375"
                           yFract="0.71135633"
                           z3="14.01666"
                           zFract="0.48331142"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="9.10201"
                           xFract="0.3478127"
                           y3="7.6983"
                           yFract="0.9703184"
                           z3="13.96193"
                           zFract="0.48142426"/>
                     <atom elementType="Cu"
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                           x3="10.06229"
                           xFract="0.72348074"
                           y3="5.14881"
                           yFract="0.64897251"
                           z3="14.58114"
                           zFract="0.50277537"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.55513"
                           xFract="0.69641252"
                           y3="7.2456"
                           yFract="0.91325864"
                           z3="14.67408"
                           zFract="0.50598006"/>
                     <atom elementType="Cu"
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                           x3="4.30874"
                           xFract="0.05176415"
                           y3="4.76375"
                           yFract="0.60043831"
                           z3="15.24806"
                           zFract="0.52577158"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="5.90197"
                           xFract="0.02054479"
                           y3="7.02466"
                           yFract="0.88541065"
                           z3="15.47129"
                           zFract="0.53346882"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.68621"
                           xFract="0.36152331"
                           y3="4.60359"
                           yFract="0.58025123"
                           z3="16.02108"
                           zFract="0.55242625"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="8.44238"
                           xFract="0.39058486"
                           y3="6.46624"
                           yFract="0.81502561"
                           z3="16.16406"
                           zFract="0.55735637"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="4.88146"
                           xFract="0.00979437"
                           y3="5.88141"
                           yFract="0.74131176"
                           z3="13.11478"
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                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5s6;s3s6s7s8;s4s5s8;s3s6s7;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;;s14s18;s14s18s19;s14s15s16s19s20;s6s9s14s18s19;s7s11;s2s4s5;s3s5s24;s1;;s27;s26s27;s1s27s28s29;s26s29;s1s26s29s31;s28s30;s28s33;s29s30s32s33;s30s33s34s35;s31s32s35;s32s35s36s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s47;s26s31;;s2s4s50;s50;s4s50s51s52;s13s51;s2s6s8;s13s50s51s53s54;s2s4s8s10s15s51s54s55s56;s52s53s56;s2s51s54s55;s4s10s17s53s56s57s58;s6s8s14s15s19s22s55;s13s15s17s60;s13s58;s17s58s60;s58s63s64;s15s19s21s61;s13s62;s15s17s21s48s62s66s67;s62s63s64s68;s13s15s54s55s57s61s62s66;s2s3s6s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;;;s27s29s75;s75;s29s31s49s75s76s77;s77;s31s49s77s78s79;s75s76s78;s27s29s33s35s40s76s81;s77s80s81;s29s31s37s42s78s81s82s83;s79s80s83;s31s37s80s83s84s85;s40s42s81s82s84;s81s83s87;s42s72s73s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.270">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.07532"
                           xFract="0.96951492"
                           y3="0.2753"
                           yFract="0.03469969"
                           z3="0.0800"
                           zFract="0.0027585"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.51268"
                           xFract="0.0116365"
                           y3="2.96199"
                           yFract="0.37333871"
                           z3="11.06535"
                           zFract="0.38154667"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.96413"
                           xFract="0.01536449"
                           y3="1.02844"
                           yFract="0.12962787"
                           z3="11.02705"
                           zFract="0.38022604"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.94652"
                           xFract="0.34649226"
                           y3="2.62198"
                           yFract="0.33048276"
                           z3="11.8144"
                           zFract="0.40737482"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.38293"
                           xFract="0.3448639"
                           y3="0.72313"
                           yFract="0.09114562"
                           z3="11.93713"
                           zFract="0.4116067"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.48374"
                           xFract="0.68872247"
                           y3="2.33545"
                           yFract="0.2943676"
                           z3="12.48177"
                           zFract="0.43038655"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.88294"
                           xFract="0.69702099"
                           y3="0.29258"
                           yFract="0.03687772"
                           z3="12.59054"
                           zFract="0.43413707"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.61246"
                           xFract="0.02688315"
                           y3="7.83197"
                           yFract="0.98716659"
                           z3="13.22869"
                           zFract="0.45614126"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3494"
                           xFract="0.36937469"
                           y3="1.66373"
                           yFract="0.20970186"
                           z3="14.03188"
                           zFract="0.48383622"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.89934"
                           xFract="0.36663008"
                           y3="3.58923"
                           yFract="0.45239805"
                           z3="13.86636"
                           zFract="0.47812889"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.72202"
                           xFract="0.69651873"
                           y3="1.32522"
                           yFract="0.16703497"
                           z3="14.79793"
                           zFract="0.51025055"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.25992"
                           xFract="0.69686007"
                           y3="3.20537"
                           yFract="0.4040151"
                           z3="14.6331"
                           zFract="0.50456702"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.1174"
                           xFract="0.03408006"
                           y3="1.03055"
                           yFract="0.12989382"
                           z3="15.49168"
                           zFract="0.53417189"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.70167"
                           xFract="0.04253872"
                           y3="2.88699"
                           yFract="0.36388547"
                           z3="15.40054"
                           zFract="0.53102928"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.46545"
                           xFract="0.37198295"
                           y3="0.55525"
                           yFract="0.06998549"
                           z3="16.14235"
                           zFract="0.55660778"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.05823"
                           xFract="0.35319537"
                           y3="2.69232"
                           yFract="0.33934864"
                           z3="16.10879"
                           zFract="0.55545059"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.7713"
                           xFract="0.02204451"
                           y3="1.95077"
                           yFract="0.2458813"
                           z3="13.44937"
                           zFract="0.46375057"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.71924"
                           xFract="0.98470994"
                           y3="2.13799"
                           yFract="0.26947911"
                           z3="0.13149"
                           zFract="0.00453393"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.63374"
                           xFract="0.30378269"
                           y3="3.88721"
                           yFract="0.4899564"
                           z3="0.60843"
                           zFract="0.0209794"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.03615"
                           xFract="0.30903011"
                           y3="1.87853"
                           yFract="0.23677594"
                           z3="0.68164"
                           zFract="0.02350377"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.03969"
                           xFract="0.64337484"
                           y3="3.46607"
                           yFract="0.43687457"
                           z3="1.28546"
                           zFract="0.04432422"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.41383"
                           xFract="0.63086796"
                           y3="1.59884"
                           yFract="0.20152292"
                           z3="1.2979"
                           zFract="0.04475316"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.52598"
                           xFract="0.97016765"
                           y3="3.27026"
                           yFract="0.41219405"
                           z3="2.14702"
                           zFract="0.07403185"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.94959"
                           xFract="0.97541855"
                           y3="1.28751"
                           yFract="0.16228189"
                           z3="2.19992"
                           zFract="0.07585591"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.92062"
                           xFract="0.33496477"
                           y3="2.70458"
                           yFract="0.34089393"
                           z3="2.93298"
                           zFract="0.1011327"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.32204"
                           xFract="0.32764088"
                           y3="0.81936"
                           yFract="0.10327476"
                           z3="2.78539"
                           zFract="0.09604362"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.26551"
                           xFract="0.65849972"
                           y3="2.3679"
                           yFract="0.2984577"
                           z3="3.54586"
                           zFract="0.12226555"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.68286"
                           xFract="0.6628767"
                           y3="0.38615"
                           yFract="0.04867158"
                           z3="3.52142"
                           zFract="0.12142283"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.74397"
                           xFract="0.98121178"
                           y3="2.20297"
                           yFract="0.2776694"
                           z3="4.43774"
                           zFract="0.15301865"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.18629"
                           xFract="0.9966132"
                           y3="0.14247"
                           yFract="0.01795738"
                           z3="4.26524"
                           zFract="0.14707064"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.07357"
                           xFract="0.34340158"
                           y3="1.58349"
                           yFract="0.19958815"
                           z3="5.22382"
                           zFract="0.18012364"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.69921"
                           xFract="0.33785812"
                           y3="3.62946"
                           yFract="0.45746877"
                           z3="5.14645"
                           zFract="0.17745583"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.51347"
                           xFract="0.66834046"
                           y3="1.34925"
                           yFract="0.17006379"
                           z3="5.83739"
                           zFract="0.20128028"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.12243"
                           xFract="0.66872519"
                           y3="3.3160"
                           yFract="0.41795926"
                           z3="5.79173"
                           zFract="0.19970587"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.91013"
                           xFract="0.69115049"
                           y3="0.3841"
                           yFract="0.04841319"
                           z3="16.87799"
                           zFract="0.58197354"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62952"
                           xFract="0.70895123"
                           y3="2.31338"
                           yFract="0.29158583"
                           z3="16.84651"
                           zFract="0.58088807"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="11.37618"
                           xFract="0.98614268"
                           y3="4.15311"
                           yFract="0.52347129"
                           z3="0.01513"
                           zFract="0.0005217"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.75762"
                           xFract="0.00565335"
                           y3="6.99555"
                           yFract="0.88174153"
                           z3="11.03199"
                           zFract="0.38039638"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="4.06907"
                           xFract="0.01342437"
                           y3="4.85044"
                           yFract="0.611365"
                           z3="10.99798"
                           zFract="0.37922367"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.23233"
                           xFract="0.34897975"
                           y3="6.62159"
                           yFract="0.83460642"
                           z3="11.64673"
                           zFract="0.40159336"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.49591"
                           xFract="0.33994986"
                           y3="4.58447"
                           yFract="0.57784129"
                           z3="11.67681"
                           zFract="0.40263055"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.53314"
                           xFract="0.66578533"
                           y3="6.29766"
                           yFract="0.79377724"
                           z3="12.53889"
                           zFract="0.43235612"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a66 a70" order="S"/>
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                     <bond atomRefs2="a69 a95" order="S"/>
                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
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                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a73 a93" order="S"/>
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                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a80" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a87" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5s6;s3s6s7s8;s4s5s8;s3s6s7;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;;s14s18;s14s18s19;s14s15s16s19s20;s9s14s18s19;s7s11;s2s4s5;s3s5s24;s1;;s27;s26s27;s1s27s28s29;s26s29;s1s26s29s31;s28s30;s28s33;s29s30s32s33;s30s33s34s35;s31s32s35;s32s35s36s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s47;s26s31;;s2s4s50;s50;s4s50s51s52;s13s51;s2s6s8;s13s50s51s53s54;s2s4s8s10s15s51s54s55s56;s52s53s56;s2s51s54s55;s4s10s17s53s56s57s58;s6s8s14s15s19s22s55;s13s15s17s60;s13s58;s17s58s60;s58s63s64;s15s19s21s61;s13s62;s15s17s21s48s62s66s67;s62s63s64s68;s13s15s54s55s57s61s62s66;s2s3s6s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;;;s27s29s75;s75;s29s31s49s75s76s77;s77;s31s49s77s78s79;s75s76s78;s27s29s33s35s40s76s81;s77s80s81;s29s31s37s42s78s81s82s83;s79s80s83;s31s37s80s83s84s85;s40s42s81s82s84;s81s83s87;s42s72s73s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.271">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.07175"
                           xFract="0.96855676"
                           y3="0.28043"
                           yFract="0.0353463"
                           z3="0.09628"
                           zFract="0.00331985"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.51688"
                           xFract="0.01172664"
                           y3="2.96624"
                           yFract="0.37387439"
                           z3="11.06175"
                           zFract="0.38142254"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.95836"
                           xFract="0.01497257"
                           y3="1.02526"
                           yFract="0.12922706"
                           z3="11.03255"
                           zFract="0.38041569"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.9528"
                           xFract="0.34713875"
                           y3="2.62326"
                           yFract="0.3306441"
                           z3="11.80674"
                           zFract="0.4071107"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.38339"
                           xFract="0.34550454"
                           y3="0.71734"
                           yFract="0.09041583"
                           z3="11.93657"
                           zFract="0.41158739"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.4842"
                           xFract="0.68984712"
                           y3="2.32486"
                           yFract="0.2930328"
                           z3="12.4842"
                           zFract="0.43047034"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.88686"
                           xFract="0.69814137"
                           y3="0.28627"
                           yFract="0.03608239"
                           z3="12.59243"
                           zFract="0.43420224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.61093"
                           xFract="0.02676781"
                           y3="7.83124"
                           yFract="0.98707458"
                           z3="13.22622"
                           zFract="0.45605609"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.35659"
                           xFract="0.37104914"
                           y3="1.65593"
                           yFract="0.20871872"
                           z3="14.04346"
                           zFract="0.48423551"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.90377"
                           xFract="0.36832466"
                           y3="3.57785"
                           yFract="0.45096368"
                           z3="13.87047"
                           zFract="0.47827061"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.71716"
                           xFract="0.69577636"
                           y3="1.32663"
                           yFract="0.1672127"
                           z3="14.80384"
                           zFract="0.51045434"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.26175"
                           xFract="0.69610293"
                           y3="3.21512"
                           yFract="0.40524403"
                           z3="14.63983"
                           zFract="0.50479907"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.11658"
                           xFract="0.03494579"
                           y3="1.02096"
                           yFract="0.12868507"
                           z3="15.50352"
                           zFract="0.53458015"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.70446"
                           xFract="0.04236196"
                           y3="2.89216"
                           yFract="0.36453711"
                           z3="15.40244"
                           zFract="0.53109479"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.46105"
                           xFract="0.37182374"
                           y3="0.55144"
                           yFract="0.06950526"
                           z3="16.14852"
                           zFract="0.55682053"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.06487"
                           xFract="0.35351222"
                           y3="2.69731"
                           yFract="0.33997759"
                           z3="16.1030"
                           zFract="0.55525095"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.77699"
                           xFract="0.02298014"
                           y3="1.94846"
                           yFract="0.24559014"
                           z3="13.44841"
                           zFract="0.46371747"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.72268"
                           xFract="0.98526586"
                           y3="2.13669"
                           yFract="0.26931525"
                           z3="0.12892"
                           zFract="0.00444532"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.63182"
                           xFract="0.30308275"
                           y3="3.8918"
                           yFract="0.49053494"
                           z3="0.60528"
                           zFract="0.02087079"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.0301"
                           xFract="0.30836564"
                           y3="1.87771"
                           yFract="0.23667258"
                           z3="0.66495"
                           zFract="0.02292828"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.04213"
                           xFract="0.64326376"
                           y3="3.47016"
                           yFract="0.43739008"
                           z3="1.29066"
                           zFract="0.04450352"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.41086"
                           xFract="0.63091661"
                           y3="1.59472"
                           yFract="0.20100362"
                           z3="1.30239"
                           zFract="0.04490798"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.52214"
                           xFract="0.96996568"
                           y3="3.26756"
                           yFract="0.41185373"
                           z3="2.1505"
                           zFract="0.07415185"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.95547"
                           xFract="0.97635848"
                           y3="1.28539"
                           yFract="0.16201467"
                           z3="2.19782"
                           zFract="0.0757835"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.92085"
                           xFract="0.3357454"
                           y3="2.69712"
                           yFract="0.33995365"
                           z3="2.92954"
                           zFract="0.10101409"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.32292"
                           xFract="0.32866816"
                           y3="0.81025"
                           yFract="0.10212651"
                           z3="2.77488"
                           zFract="0.09568122"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.27185"
                           xFract="0.65888742"
                           y3="2.37182"
                           yFract="0.29895179"
                           z3="3.55173"
                           zFract="0.12246795"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.6900"
                           xFract="0.66365864"
                           y3="0.38714"
                           yFract="0.04879637"
                           z3="3.52566"
                           zFract="0.12156903"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.75298"
                           xFract="0.98267338"
                           y3="2.19951"
                           yFract="0.27723329"
                           z3="4.43831"
                           zFract="0.15303831"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.1851"
                           xFract="0.99736669"
                           y3="0.13354"
                           yFract="0.01683181"
                           z3="4.27154"
                           zFract="0.14728787"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.07859"
                           xFract="0.34410623"
                           y3="1.58265"
                           yFract="0.19948228"
                           z3="5.22167"
                           zFract="0.18004951"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.70301"
                           xFract="0.33821952"
                           y3="3.63053"
                           yFract="0.45760363"
                           z3="5.15325"
                           zFract="0.1776903"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.51721"
                           xFract="0.66816909"
                           y3="1.35553"
                           yFract="0.17085534"
                           z3="5.8371"
                           zFract="0.20127028"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.12157"
                           xFract="0.66825497"
                           y3="3.31961"
                           yFract="0.41841428"
                           z3="5.79439"
                           zFract="0.19979759"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.91007"
                           xFract="0.69053908"
                           y3="0.39009"
                           yFract="0.04916819"
                           z3="16.86834"
                           zFract="0.5816408"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62139"
                           xFract="0.70765175"
                           y3="2.31631"
                           yFract="0.29195513"
                           z3="16.85844"
                           zFract="0.58129943"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="11.37003"
                           xFract="0.98457347"
                           y3="4.16114"
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                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a83" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
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                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5s6;s3s6s7s8;s4s5s8;s3s6s7;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;;s14s18;s14s18s19;s14s15s16s19s20;s9s14s18s19;s7s11;s2s4s5;s3s5s24;s1;;s27;s26s27;s1s27s28s29;s26s29;s1s26s29s31;s28s30;s28s33;s29s30s32s33;s30s33s34s35;s31s32s35;s32s35s36s37;s33s34s36;s33s35s39;s24s25s35s36s38s39s40;s24s35s37s40s41;s11s23;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s47;s26s31;;s2s4s50;s50;s4s50s51s52;s13s51;s2s6s8;s13s50s51s53s54;s2s4s8s10s15s51s54s55s56;s52s53s56;s2s51s54s55;s4s10s17s53s56s57s58;s6s8s14s15s19s22s55;s13s15s17s60;s13s58;s17s58s60;s58s63s64;s15s19s21s61;s13s62;s15s17s21s48s62s66s67;s62s63s64s68;s13s15s54s55s57s61s62s66;s2s3s6s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;;;s27s29s75;s75;s29s31s49s75s76s77;s77;s31s49s77s79;s75s76s78;s27s29s33s35s40s76s81;s77s80s81;s29s31s37s42s78s81s82s83;s79s80s83;s31s37s80s83s84s85;s40s42s82s84;s81s83s87;s42s72s73s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.272">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.06818"
                           xFract="0.96765405"
                           y3="0.28501"
                           yFract="0.03592357"
                           z3="0.11239"
                           zFract="0.00387534"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.52029"
                           xFract="0.01175855"
                           y3="2.9701"
                           yFract="0.37436092"
                           z3="11.05796"
                           zFract="0.38129186"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.9522"
                           xFract="0.01454156"
                           y3="1.02199"
                           yFract="0.12881489"
                           z3="11.03862"
                           zFract="0.38062499"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.95952"
                           xFract="0.34788899"
                           y3="2.62405"
                           yFract="0.33074367"
                           z3="11.79862"
                           zFract="0.40683071"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.38381"
                           xFract="0.34614226"
                           y3="0.71153"
                           yFract="0.08968352"
                           z3="11.93488"
                           zFract="0.41152912"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.48427"
                           xFract="0.6910083"
                           y3="2.31343"
                           yFract="0.29159213"
                           z3="12.48674"
                           zFract="0.43055792"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.89028"
                           xFract="0.69914857"
                           y3="0.28047"
                           yFract="0.03535134"
                           z3="12.59376"
                           zFract="0.4342481"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.6098"
                           xFract="0.02662523"
                           y3="7.83127"
                           yFract="0.98707836"
                           z3="13.22378"
                           zFract="0.45597195"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36327"
                           xFract="0.37269287"
                           y3="1.64781"
                           yFract="0.20769525"
                           z3="14.05464"
                           zFract="0.48462101"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.90815"
                           xFract="0.36999089"
                           y3="3.56669"
                           yFract="0.44955703"
                           z3="13.87457"
                           zFract="0.47841198"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.71253"
                           xFract="0.69508659"
                           y3="1.3278"
                           yFract="0.16736017"
                           z3="14.8091"
                           zFract="0.51063571"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.26382"
                           xFract="0.6952867"
                           y3="3.22575"
                           yFract="0.40658386"
                           z3="14.64753"
                           zFract="0.50506458"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.11513"
                           xFract="0.03583254"
                           y3="1.01039"
                           yFract="0.12735279"
                           z3="15.51613"
                           zFract="0.53501496"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.70713"
                           xFract="0.04214518"
                           y3="2.89758"
                           yFract="0.36522027"
                           z3="15.40548"
                           zFract="0.53119961"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.45713"
                           xFract="0.3717097"
                           y3="0.54777"
                           yFract="0.06904269"
                           z3="16.15516"
                           zFract="0.55704949"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.07208"
                           xFract="0.35397913"
                           y3="2.70151"
                           yFract="0.34050698"
                           z3="16.09825"
                           zFract="0.55508716"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.78257"
                           xFract="0.02390016"
                           y3="1.94617"
                           yFract="0.2453015"
                           z3="13.44511"
                           zFract="0.46360368"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.72644"
                           xFract="0.98582801"
                           y3="2.13572"
                           yFract="0.26919299"
                           z3="0.12558"
                           zFract="0.00433015"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.62986"
                           xFract="0.30242626"
                           y3="3.89591"
                           yFract="0.49105298"
                           z3="0.60267"
                           zFract="0.02078079"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02414"
                           xFract="0.30772337"
                           y3="1.87678"
                           yFract="0.23655536"
                           z3="0.64818"
                           zFract="0.02235003"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.04431"
                           xFract="0.6430883"
                           y3="3.47457"
                           yFract="0.43794593"
                           z3="1.29606"
                           zFract="0.04468972"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.40799"
                           xFract="0.63102198"
                           y3="1.59016"
                           yFract="0.20042886"
                           z3="1.30686"
                           zFract="0.04506212"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.51876"
                           xFract="0.96987496"
                           y3="3.26432"
                           yFract="0.41144535"
                           z3="2.15405"
                           zFract="0.07427425"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.9613"
                           xFract="0.9773598"
                           y3="1.2826"
                           yFract="0.16166301"
                           z3="2.19579"
                           zFract="0.0757135"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.92047"
                           xFract="0.33635288"
                           y3="2.69063"
                           yFract="0.33913563"
                           z3="2.92612"
                           zFract="0.10089616"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.32316"
                           xFract="0.32962649"
                           y3="0.80104"
                           yFract="0.10096565"
                           z3="2.76506"
                           zFract="0.09534262"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.27841"
                           xFract="0.65923271"
                           y3="2.37643"
                           yFract="0.29953285"
                           z3="3.55812"
                           zFract="0.12268829"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.69683"
                           xFract="0.66434885"
                           y3="0.38866"
                           yFract="0.04898795"
                           z3="3.53065"
                           zFract="0.12174109"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.76254"
                           xFract="0.98429364"
                           y3="2.19515"
                           yFract="0.27668374"
                           z3="4.4383"
                           zFract="0.15303796"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.18394"
                           xFract="0.99812792"
                           y3="0.12457"
                           yFract="0.0157012"
                           z3="4.27879"
                           zFract="0.14753786"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.08368"
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                     <bond atomRefs2="a85 a86" order="S"/>
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                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
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                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.273">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="8.06461"
                           xFract="0.96680479"
                           y3="0.28906"
                           yFract="0.03643405"
                           z3="0.12817"
                           zFract="0.00441946"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           x3="2.52286"
                           xFract="0.01173914"
                           y3="2.97344"
                           yFract="0.3747819"
                           z3="11.05405"
                           zFract="0.38115704"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.94575"
                           xFract="0.0140818"
                           y3="1.01865"
                           yFract="0.12839391"
                           z3="11.04518"
                           zFract="0.38085119"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.96665"
                           xFract="0.34874532"
                           y3="2.62429"
                           yFract="0.33077392"
                           z3="11.79015"
                           zFract="0.40653866"/>
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                           x3="3.38422"
                           xFract="0.34677471"
                           y3="0.70576"
                           yFract="0.08895625"
                           z3="11.93213"
                           zFract="0.4114343"/>
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                           xFract="0.69219584"
                           y3="2.30131"
                           yFract="0.29006449"
                           z3="12.48942"
                           zFract="0.43065033"/>
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                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
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                           xFract="0.70003934"
                           y3="0.2752"
                           yFract="0.03468709"
                           z3="12.59449"
                           zFract="0.43427327"/>
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                           x3="6.60909"
                           xFract="0.02645991"
                           y3="7.83204"
                           yFract="0.98717541"
                           z3="13.22144"
                           zFract="0.45589127"/>
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                           xFract="0.37428401"
                           y3="1.63944"
                           yFract="0.20664027"
                           z3="14.06529"
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                     <atom elementType="Cu"
                           id="a15"
                           x3="5.9125"
                           xFract="0.37161812"
                           y3="3.55588"
                           yFract="0.44819451"
                           z3="13.87857"
                           zFract="0.47854991"/>
                     <atom elementType="Cu"
                           id="a16"
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                           xFract="0.69447189"
                           y3="1.32874"
                           yFract="0.16747865"
                           z3="14.81365"
                           zFract="0.5107926"/>
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                           id="a17"
                           x3="8.2662"
                           xFract="0.69444018"
                           y3="3.23706"
                           yFract="0.40800941"
                           z3="14.65608"
                           zFract="0.50535939"/>
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                           id="a18"
                           x3="1.11306"
                           xFract="0.0367234"
                           y3="0.99902"
                           yFract="0.12591968"
                           z3="15.5294"
                           zFract="0.53547252"/>
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                           x3="2.70961"
                           xFract="0.04189383"
                           y3="2.90311"
                           yFract="0.36591729"
                           z3="15.40964"
                           zFract="0.53134306"/>
                     <atom elementType="Cu"
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                           x3="3.4537"
                           xFract="0.37163903"
                           y3="0.54427"
                           yFract="0.06860153"
                           z3="16.16224"
                           zFract="0.55729361"/>
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                           xFract="0.3545889"
                           y3="2.70493"
                           yFract="0.34093804"
                           z3="16.09463"
                           zFract="0.55496234"/>
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                           x3="1.78794"
                           xFract="0.02479122"
                           y3="1.94391"
                           yFract="0.24501664"
                           z3="13.43969"
                           zFract="0.46341679"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a26"
                           x3="9.73046"
                           xFract="0.98638295"
                           y3="2.13514"
                           yFract="0.26911989"
                           z3="0.12146"
                           zFract="0.00418809"/>
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                           id="a27"
                           x3="5.62787"
                           xFract="0.30181347"
                           y3="3.89955"
                           yFract="0.49151178"
                           z3="0.60062"
                           zFract="0.02071011"/>
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                           id="a28"
                           x3="4.01832"
                           xFract="0.30710949"
                           y3="1.87574"
                           yFract="0.23642428"
                           z3="0.63144"
                           zFract="0.02177282"/>
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                           id="a29"
                           x3="8.04618"
                           xFract="0.64284834"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           yFract="0.29166649"
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                           yFract="0.26910728"
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                           zFract="0.00402085"/>
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                           yFract="0.49191511"
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                           yFract="0.23628563"
                           z3="0.6148"
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                           yFract="0.43914713"
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                           xFract="0.33333404"
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                           yFract="0.08755465"
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                           zFract="0.4111419"/>
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                           xFract="0.69461147"
                           y3="2.27559"
                           yFract="0.28682265"
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                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.70145603"
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                           z3="12.59403"
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                           xFract="0.02607863"
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                           yFract="0.9876443"
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                           xFract="0.37723962"
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                           yFract="0.20446476"
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                           xFract="0.37471166"
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                           yFract="0.44564591"
                           z3="13.88604"
                           zFract="0.47880748"/>
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                           xFract="0.69354234"
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                           yFract="0.16763872"
                           z3="14.82036"
                           zFract="0.51102397"/>
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                           xFract="0.69274427"
                           y3="3.26097"
                           yFract="0.41102311"
                           z3="14.67532"
                           zFract="0.50602281"/>
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                           zFract="0.53643559"/>
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                           xFract="0.04132451"
                           y3="2.9139"
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                           zFract="0.53173821"/>
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                           xFract="0.37161739"
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                           yFract="0.06780116"
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                           zFract="0.55782635"/>
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                           xFract="0.3561962"
                           y3="2.70948"
                           yFract="0.34151154"
                           z3="16.09109"
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                           xFract="0.02645413"
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                           yFract="0.24445701"
                           z3="13.42344"
                           zFract="0.46285647"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.6666669"
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                           y3="0.33057"
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                           zFract="0.2803688"/>
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                           xFract="0.30599497"
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                           xFract="0.64218092"
                           y3="3.48908"
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                           xFract="0.33712938"
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                           yFract="0.33745799"
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                           xFract="0.33211523"
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                           yFract="0.30172852"
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                           xFract="0.98995801"
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                           xFract="-0.00000028"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="8.05419"
                           xFract="0.96456204"
                           y3="0.29854"
                           yFract="0.03762894"
                           z3="0.1716"
                           zFract="0.00591698"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.52504"
                           xFract="0.0114326"
                           y3="2.97915"
                           yFract="0.37550161"
                           z3="11.0420"
                           zFract="0.38074154"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.9257"
                           xFract="0.01261706"
                           y3="1.00862"
                           yFract="0.1271297"
                           z3="11.0668"
                           zFract="0.38159667"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.98995"
                           xFract="0.3519253"
                           y3="2.62129"
                           yFract="0.33039579"
                           z3="11.76392"
                           zFract="0.40563421"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.38546"
                           xFract="0.34857952"
                           y3="0.68938"
                           yFract="0.08689166"
                           z3="11.91809"
                           zFract="0.41095018"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.48146"
                           xFract="0.69581392"
                           y3="2.26233"
                           yFract="0.28515132"
                           z3="12.49859"
                           zFract="0.43096652"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.89882"
                           xFract="0.70197691"
                           y3="0.26288"
                           yFract="0.03313424"
                           z3="12.59282"
                           zFract="0.43421569"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.60972"
                           xFract="0.0258722"
                           y3="7.83864"
                           yFract="0.9880073"
                           z3="13.21562"
                           zFract="0.45569059"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.38275"
                           xFract="0.37856528"
                           y3="1.61343"
                           yFract="0.20336189"
                           z3="14.09279"
                           zFract="0.48593647"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.92522"
                           xFract="0.37615656"
                           y3="3.52645"
                           yFract="0.44448506"
                           z3="13.88937"
                           zFract="0.4789223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.69989"
                           xFract="0.69326746"
                           y3="1.33036"
                           yFract="0.16768284"
                           z3="14.82243"
                           zFract="0.51109534"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.27547"
                           xFract="0.69194487"
                           y3="3.27316"
                           yFract="0.41255957"
                           z3="14.68576"
                           zFract="0.5063828"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.1035"
                           xFract="0.0392797"
                           y3="0.96196"
                           yFract="0.12124852"
                           z3="15.5717"
                           zFract="0.53693108"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.71545"
                           xFract="0.0410259"
                           y3="2.91887"
                           yFract="0.36790373"
                           z3="15.42824"
                           zFract="0.53198441"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.44641"
                           xFract="0.37166137"
                           y3="0.53512"
                           yFract="0.06744824"
                           z3="16.18602"
                           zFract="0.55811358"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.1054"
                           xFract="0.35716736"
                           y3="2.7107"
                           yFract="0.34166531"
                           z3="16.09125"
                           zFract="0.55484579"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.80213"
                           xFract="0.02721015"
                           y3="1.9373"
                           yFract="0.2441835"
                           z3="13.41313"
                           zFract="0.46250097"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.74324"
                           xFract="0.98782915"
                           y3="2.13645"
                           yFract="0.269285"
                           z3="0.10479"
                           zFract="0.00361329"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.62187"
                           xFract="0.30023254"
                           y3="3.90788"
                           yFract="0.49256172"
                           z3="0.59793"
                           zFract="0.02061735"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.00253"
                           xFract="0.30550837"
                           y3="1.87228"
                           yFract="0.23598817"
                           z3="0.5822"
                           zFract="0.02007496"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.04952"
                           xFract="0.64176343"
                           y3="3.49409"
                           yFract="0.4404063"
                           z3="1.31875"
                           zFract="0.0454721"/>
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                           id="a30"
                           x3="6.39714"
                           xFract="0.63174512"
                           y3="1.5697"
                           yFract="0.19785002"
                           z3="1.32471"
                           zFract="0.04567761"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.51154"
                           xFract="0.97082758"
                           y3="3.24603"
                           yFract="0.40914002"
                           z3="2.16692"
                           zFract="0.07471803"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.9829"
                           xFract="0.98171731"
                           y3="1.26584"
                           yFract="0.15955053"
                           z3="2.19011"
                           zFract="0.07551765"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.9133"
                           xFract="0.33704346"
                           y3="2.6750"
                           yFract="0.33716557"
                           z3="2.91313"
                           zFract="0.10044825"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.31888"
                           xFract="0.33282174"
                           y3="0.76411"
                           yFract="0.09631087"
                           z3="2.73318"
                           zFract="0.09424336"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.30653"
                           xFract="0.66026423"
                           y3="2.40064"
                           yFract="0.30258436"
                           z3="3.58748"
                           zFract="0.12370066"/>
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                           id="a36"
                           x3="5.72063"
                           xFract="0.66618192"
                           y3="0.39963"
                           yFract="0.05037065"
                           z3="3.55745"
                           zFract="0.12266519"/>
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                           id="a37"
                           x3="9.80427"
                           xFract="0.99205676"
                           y3="2.16927"
                           yFract="0.27342174"
                           z3="4.43299"
                           zFract="0.15285487"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="0.08268"
                           xFract="0.00117794"
                           y3="0.08958"
                           yFract="0.01129095"
                           z3="4.31582"
                           zFract="0.1488147"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.10401"
                           xFract="0.34657799"
                           y3="1.58927"
                           yFract="0.20031668"
                           z3="5.20058"
                           zFract="0.1793223"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.71807"
                           xFract="0.33891474"
                           y3="3.64208"
                           yFract="0.45905943"
                           z3="5.18342"
                           zFract="0.1787306"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.53556"
                           xFract="0.66788515"
                           y3="1.38082"
                           yFract="0.17404298"
                           z3="5.83719"
                           zFract="0.20127338"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.11479"
                           xFract="0.66517208"
                           y3="3.34188"
                           yFract="0.42122126"
                           z3="5.81558"
                           zFract="0.20052824"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90416"
                           xFract="0.68711693"
                           y3="0.41679"
                           yFract="0.05253355"
                           z3="16.82145"
                           zFract="0.58002397"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.57534"
                           xFract="0.70015072"
                           y3="2.3343"
                           yFract="0.29422265"
                           z3="16.91618"
                           zFract="0.58329038"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="11.33583"
                           xFract="0.97636894"
                           y3="4.20062"
                           yFract="0.5294596"
                           z3="29.00109"
                           zFract="0.99999272"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.79337"
                           xFract="0.00894808"
                           y3="7.00666"
                           yFract="0.88314187"
                           z3="10.99258"
                           zFract="0.37903748"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="4.00554"
                           xFract="0.01007888"
                           y3="4.80581"
                           yFract="0.60573969"
                           z3="11.04944"
                           zFract="0.38099808"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.2500"
                           xFract="0.35166711"
                           y3="6.61658"
                           yFract="0.83397494"
                           z3="11.72935"
                           zFract="0.4044422"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.49074"
                           xFract="0.33550387"
                           y3="4.62223"
                           yFract="0.58260068"
                           z3="11.68358"
                           zFract="0.40286399"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.63355"
                           xFract="0.67526344"
                           y3="6.32664"
                           yFract="0.79742998"
                           z3="12.57081"
                           zFract="0.43345676"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="9.02196"
                           xFract="0.68666616"
                           y3="4.23977"
                           yFract="0.53439419"
                           z3="12.50199"
                           zFract="0.43108376"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="3.44347"
                           xFract="0.0443029"
                           y3="3.77801"
                           yFract="0.47619248"
                           z3="13.15982"
                           zFract="0.45376654"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.38907"
                           xFract="0.34341889"
                           y3="5.64396"
                           yFract="0.7113828"
                           z3="13.96559"
                           zFract="0.48155046"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="9.11552"
                           xFract="0.35308497"
                           y3="7.66256"
                           yFract="0.96581361"
                           z3="13.99419"
                           zFract="0.48253662"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="10.02593"
                           xFract="0.72376391"
                           y3="5.10147"
                           yFract="0.64300562"
                           z3="14.57789"
                           zFract="0.50266331"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.53888"
                           xFract="0.68911693"
                           y3="7.29805"
                           yFract="0.9198696"
                           z3="14.67474"
                           zFract="0.50600281"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="4.29025"
                           xFract="0.05084801"
                           y3="4.75019"
                           yFract="0.59872917"
                           z3="15.24365"
                           zFract="0.52561952"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="5.91974"
                           xFract="0.02364482"
                           y3="7.01568"
                           yFract="0.88427878"
                           z3="15.48006"
                           zFract="0.53377122"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.69825"
                           xFract="0.36063152"
                           y3="4.62718"
                           yFract="0.58322459"
                           z3="16.00554"
                           zFract="0.55189041"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="8.46117"
                           xFract="0.393224"
                           y3="6.46308"
                           yFract="0.81462731"
                           z3="16.18854"
                           zFract="0.55820047"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="4.96261"
                           xFract="0.0198494"
                           y3="5.88108"
                           yFract="0.74127017"
                           z3="13.19263"
                           zFract="0.45489786"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="12.90618"
                           xFract="0.97069378"
                           y3="6.18018"
                           yFract="0.77896969"
                           z3="28.94874"
                           zFract="0.99818762"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="8.84362"
                           xFract="0.30684746"
                           y3="7.7881"
                           yFract="0.98163708"
                           z3="0.51248"
                           zFract="0.01767093"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="7.15843"
                           xFract="0.29330863"
                           y3="5.85844"
                           yFract="0.73841655"
                           z3="0.53817"
                           zFract="0.01855675"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="11.35676"
                           xFract="0.65254216"
                           y3="7.43772"
                           yFract="0.93747406"
                           z3="1.26358"
                           zFract="0.04356977"/>
                     <atom elementType="Cu"
                           id="a78"
                           x3="9.50853"
                           xFract="0.62529462"
                           y3="5.44433"
                           yFract="0.6862208"
                           z3="1.15988"
                           zFract="0.03999407"/>
                     <atom elementType="Cu"
                           id="a79"
                           x3="13.72698"
                           xFract="0.97327621"
                           y3="7.15984"
                           yFract="0.90244917"
                           z3="2.12061"
                           zFract="0.0731212"/>
                     <atom elementType="Cu"
                           id="a80"
                           x3="12.06159"
                           xFract="0.96339565"
                           y3="5.21815"
                           yFract="0.65771234"
                           z3="2.15319"
                           zFract="0.0742446"/>
                     <atom elementType="Cu"
                           id="a81"
                           x3="8.08105"
                           xFract="0.31091072"
                           y3="6.81385"
                           yFract="0.85883948"
                           z3="2.79726"
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                           id="a82"
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                           xFract="0.32306994"
                           y3="4.8663"
                           yFract="0.61336404"
                           z3="2.90997"
                           zFract="0.10033929"/>
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                           id="a83"
                           x3="10.58004"
                           xFract="0.65911921"
                           y3="6.42121"
                           yFract="0.80934988"
                           z3="3.66094"
                           zFract="0.12623365"/>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.277">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.05093"
                           xFract="0.96390937"
                           y3="0.30102"
                           yFract="0.03794153"
                           z3="0.18414"
                           zFract="0.00634937"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.52388"
                           xFract="0.01127321"
                           y3="2.97931"
                           yFract="0.37552178"
                           z3="11.03805"
                           zFract="0.38060534"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.91913"
                           xFract="0.0121334"
                           y3="1.00537"
                           yFract="0.12672006"
                           z3="11.07431"
                           zFract="0.38185562"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="4.99814"
                           xFract="0.35316462"
                           y3="2.61903"
                           yFract="0.33011093"
                           z3="11.75529"
                           zFract="0.40533664"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.3859"
                           xFract="0.34914105"
                           y3="0.68435"
                           yFract="0.08625767"
                           z3="11.91176"
                           zFract="0.41073192"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.48017"
                           xFract="0.69699873"
                           y3="2.2490"
                           yFract="0.28347117"
                           z3="12.5021"
                           zFract="0.43108755"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.89967"
                           xFract="0.7023743"
                           y3="0.25998"
                           yFract="0.03276871"
                           z3="12.59095"
                           zFract="0.43415121"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.61086"
                           xFract="0.02565906"
                           y3="7.84215"
                           yFract="0.98844971"
                           z3="13.21431"
                           zFract="0.45564542"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.38534"
                           xFract="0.3797634"
                           y3="1.60472"
                           yFract="0.20226405"
                           z3="14.10017"
                           zFract="0.48619094"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.92934"
                           xFract="0.37752347"
                           y3="3.51794"
                           yFract="0.44341243"
                           z3="13.8924"
                           zFract="0.47902678"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.6990"
                           xFract="0.69314041"
                           y3="1.33053"
                           yFract="0.16770426"
                           z3="14.8236"
                           zFract="0.51113569"/>
                     <atom elementType="Cu"
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                           x3="8.27936"
                           xFract="0.69120719"
                           y3="3.28524"
                           yFract="0.41408218"
                           z3="14.69656"
                           zFract="0.50675519"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.09934"
                           xFract="0.04005159"
                           y3="0.94921"
                           yFract="0.11964147"
                           z3="15.58618"
                           zFract="0.53743037"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.71673"
                           xFract="0.04072921"
                           y3="2.92338"
                           yFract="0.36847218"
                           z3="15.43621"
                           zFract="0.53225922"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.44497"
                           xFract="0.37173663"
                           y3="0.53261"
                           yFract="0.06713187"
                           z3="16.1947"
                           zFract="0.55841287"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.11448"
                           xFract="0.35823023"
                           y3="2.71128"
                           yFract="0.34173842"
                           z3="16.09272"
                           zFract="0.55489648"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.80605"
                           xFract="0.02790904"
                           y3="1.93517"
                           yFract="0.24391503"
                           z3="13.40169"
                           zFract="0.46210651"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.74743"
                           xFract="0.98818224"
                           y3="2.13808"
                           yFract="0.26949045"
                           z3="0.09793"
                           zFract="0.00337675"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.61989"
                           xFract="0.29978634"
                           y3="3.90988"
                           yFract="0.4928138"
                           z3="0.59818"
                           zFract="0.02062597"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.99805"
                           xFract="0.3050761"
                           y3="1.87108"
                           yFract="0.23583692"
                           z3="0.56641"
                           zFract="0.0195305"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.04981"
                           xFract="0.64129809"
                           y3="3.49906"
                           yFract="0.44103273"
                           z3="1.32447"
                           zFract="0.04566933"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.39446"
                           xFract="0.63193344"
                           y3="1.56455"
                           yFract="0.19720089"
                           z3="1.32921"
                           zFract="0.04583277"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.51162"
                           xFract="0.97142432"
                           y3="3.24021"
                           yFract="0.40840645"
                           z3="2.16936"
                           zFract="0.07480216"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.98761"
                           xFract="0.98282735"
                           y3="1.2606"
                           yFract="0.15889006"
                           z3="2.18965"
                           zFract="0.07550178"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.91023"
                           xFract="0.33679137"
                           y3="2.67374"
                           yFract="0.33700676"
                           z3="2.91015"
                           zFract="0.1003455"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.31677"
                           xFract="0.3334717"
                           y3="0.75508"
                           yFract="0.0951727"
                           z3="2.72716"
                           zFract="0.09403578"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.31393"
                           xFract="0.66045411"
                           y3="2.40782"
                           yFract="0.30348935"
                           z3="3.5954"
                           zFract="0.12397375"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.72567"
                           xFract="0.66642117"
                           y3="0.40343"
                           yFract="0.05084961"
                           z3="3.56561"
                           zFract="0.12294655"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.81504"
                           xFract="0.99423181"
                           y3="2.16089"
                           yFract="0.2723655"
                           z3="4.43053"
                           zFract="0.15277004"/>
                     <atom elementType="Cu"
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                           x3="0.08194"
                           xFract="0.00191541"
                           y3="0.08136"
                           yFract="0.01025488"
                           z3="4.32664"
                           zFract="0.14918779"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.1089"
                           xFract="0.34686225"
                           y3="1.59244"
                           yFract="0.20071624"
                           z3="5.19455"
                           zFract="0.17911438"/>
                     <atom elementType="Cu"
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                           xFract="0.33880082"
                           y3="3.6455"
                           yFract="0.4594905"
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                           zFract="0.17889577"/>
                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           x3="8.11357"
                           xFract="0.66452934"
                           y3="3.34676"
                           yFract="0.42183635"
                           z3="5.82107"
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                     <atom elementType="Cu"
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                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
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                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
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                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
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                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
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                           zFract="0.25488063"/>
                     <atom elementType="Cu"
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                           x3="5.90178"
                           xFract="0.68639345"
                           y3="0.42105"
                           yFract="0.05307049"
                           z3="16.81312"
                           zFract="0.57973675"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.56549"
                           xFract="0.69850674"
                           y3="2.33854"
                           yFract="0.29475707"
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                           zFract="0.58365726"/>
                     <atom elementType="Cu"
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                           x3="11.32856"
                           xFract="0.97470881"
                           y3="4.20818"
                           yFract="0.53041249"
                           z3="28.99875"
                           zFract="0.99991203"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
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                     <atom elementType="Cu"
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           xFract="0.0094644"
                           y3="7.00661"
                           yFract="0.88313557"
                           z3="10.98753"
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                     <atom elementType="Cu"
                           id="a55"
                           x3="3.99699"
                           xFract="0.00917927"
                           y3="4.80426"
                           yFract="0.60554432"
                           z3="11.05773"
                           zFract="0.38128393"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.25098"
                           xFract="0.35188292"
                           y3="6.61564"
                           yFract="0.83385646"
                           z3="11.74687"
                           zFract="0.40504631"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.49148"
                           xFract="0.33482589"
                           y3="4.62986"
                           yFract="0.58356239"
                           z3="11.6878"
                           zFract="0.4030095"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.65111"
                           xFract="0.67712046"
                           y3="6.32973"
                           yFract="0.79781945"
                           z3="12.57388"
                           zFract="0.43356261"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="9.02946"
                           xFract="0.68789085"
                           y3="4.23681"
                           yFract="0.53402111"
                           z3="12.49298"
                           zFract="0.43077308"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="3.45565"
                           xFract="0.04664906"
                           y3="3.76966"
                           yFract="0.47514002"
                           z3="13.16606"
                           zFract="0.4539817"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.39976"
                           xFract="0.34476427"
                           y3="5.64371"
                           yFract="0.71135129"
                           z3="13.95541"
                           zFract="0.48119944"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="9.11513"
                           xFract="0.35400784"
                           y3="7.65293"
                           yFract="0.96459982"
                           z3="14.00063"
                           zFract="0.48275868"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="10.01785"
                           xFract="0.72313612"
                           y3="5.0978"
                           yFract="0.64254304"
                           z3="14.58087"
                           zFract="0.50276606"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.53781"
                           xFract="0.68855422"
                           y3="7.30232"
                           yFract="0.92040781"
                           z3="14.6773"
                           zFract="0.50609108"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="4.28828"
                           xFract="0.05022761"
                           y3="4.75393"
                           yFract="0.59920057"
                           z3="15.24569"
                           zFract="0.52568986"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="5.92178"
                           xFract="0.02431421"
                           y3="7.01154"
                           yFract="0.88375697"
                           z3="15.48253"
                           zFract="0.53385639"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.70038"
                           xFract="0.36059408"
                           y3="4.63016"
                           yFract="0.5836002"
                           z3="16.0076"
                           zFract="0.55196144"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="8.4627"
                           xFract="0.39326775"
                           y3="6.46452"
                           yFract="0.81480881"
                           z3="16.1901"
                           zFract="0.55825426"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="4.97492"
                           xFract="0.02135351"
                           y3="5.88124"
                           yFract="0.74129033"
                           z3="13.20348"
                           zFract="0.45527199"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a83" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5s6;s3s6s7s8;s4s5s8;s3s6s7;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;;s14s18;s14s18s19;s14s15s16s19;s6s7s9s18s19;s7s11;s2s4s5;s3s5s24;s1;;s27;s26s27;s1s27s28s29;s26s29;s1s26s29s31;s28s30;s28s33;s29s30s32s33;s30s33s34s35;s31s32s35;;s33s36;s33s35s39;s24s25s35s36s39s40;s24s35s37s40s41;s11s23s38;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;;;s2s4s50;s50;s4s50s51s52;s13s51;s2s6s8;s13s50s51s53s54;s2s4s8s15s51s54s55s56;s52s53s56;s2s51s54s55;s4s10s17s53s56s58;s6s8s14s15s19s22s55;s13s15s17s56s57s60;s13s56s58s62;s17s58s60;s58s63s64;s15s19s21s61;s13s62;s15s17s21s48s62s66s67;s62s63s64s68;s13s15s54s55s57s61s62s66;s2s3s6s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;s49;;s27s29s75;s75;s29s31s75s76;s77;s31s77s79;s75s76s78;s27s29s35s76s81;s80s81;s29s31s35s37s78s81s82s83;s79s80s83;s31s37s80s83s84s85;s40s42s82s84;s83s87;s42s72s73s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.278">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.04783"
                           xFract="0.96329562"
                           y3="0.30331"
                           yFract="0.03823016"
                           z3="0.19538"
                           zFract="0.00673694"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.5218"
                           xFract="0.01109802"
                           y3="2.9785"
                           yFract="0.37541968"
                           z3="11.03419"
                           zFract="0.38047224"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.91279"
                           xFract="0.01167008"
                           y3="1.0022"
                           yFract="0.1263205"
                           z3="11.08178"
                           zFract="0.3821132"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.00641"
                           xFract="0.35447432"
                           y3="2.61617"
                           yFract="0.32975045"
                           z3="11.7469"
                           zFract="0.40504734"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.38635"
                           xFract="0.34967761"
                           y3="0.67958"
                           yFract="0.08565644"
                           z3="11.90476"
                           zFract="0.41049055"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.4787"
                           xFract="0.69815124"
                           y3="2.23577"
                           yFract="0.28180361"
                           z3="12.50588"
                           zFract="0.43121789"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.90004"
                           xFract="0.7026509"
                           y3="0.25769"
                           yFract="0.03248007"
                           z3="12.58846"
                           zFract="0.43406535"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.61246"
                           xFract="0.02544424"
                           y3="7.84624"
                           yFract="0.98896523"
                           z3="13.21344"
                           zFract="0.45561542"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.38687"
                           xFract="0.38081953"
                           y3="1.59612"
                           yFract="0.20118008"
                           z3="14.10656"
                           zFract="0.48641128"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.93337"
                           xFract="0.37880061"
                           y3="3.51021"
                           yFract="0.44243811"
                           z3="13.89507"
                           zFract="0.47911885"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.69928"
                           xFract="0.69317499"
                           y3="1.33053"
                           yFract="0.16770426"
                           z3="14.82384"
                           zFract="0.51114396"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.28367"
                           xFract="0.6905486"
                           y3="3.29705"
                           yFract="0.41557075"
                           z3="14.70761"
                           zFract="0.50713621"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.09478"
                           xFract="0.04076905"
                           y3="0.93651"
                           yFract="0.11804072"
                           z3="15.60064"
                           zFract="0.53792897"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.71766"
                           xFract="0.04044677"
                           y3="2.92732"
                           yFract="0.36896879"
                           z3="15.44493"
                           zFract="0.5325599"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.4440"
                           xFract="0.37183868"
                           y3="0.53041"
                           yFract="0.06685458"
                           z3="16.20372"
                           zFract="0.5587239"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.12367"
                           xFract="0.35936415"
                           y3="2.71129"
                           yFract="0.34173968"
                           z3="16.09546"
                           zFract="0.55499096"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.80951"
                           xFract="0.02854708"
                           y3="1.93308"
                           yFract="0.2436516"
                           z3="13.38939"
                           zFract="0.46168239"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.75143"
                           xFract="0.9884443"
                           y3="2.14038"
                           yFract="0.26978035"
                           z3="0.09051"
                           zFract="0.00312089"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.61794"
                           xFract="0.29937915"
                           y3="3.91153"
                           yFract="0.49302177"
                           z3="0.59901"
                           zFract="0.02065459"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.99406"
                           xFract="0.30470536"
                           y3="1.86987"
                           yFract="0.23568441"
                           z3="0.55107"
                           zFract="0.01900156"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.04966"
                           xFract="0.64079153"
                           y3="3.5039"
                           yFract="0.44164278"
                           z3="1.33011"
                           zFract="0.0458638"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.39174"
                           xFract="0.63209868"
                           y3="1.55958"
                           yFract="0.19657446"
                           z3="1.33376"
                           zFract="0.04598966"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.51253"
                           xFract="0.97216893"
                           y3="3.23394"
                           yFract="0.40761616"
                           z3="2.17136"
                           zFract="0.07487112"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.99195"
                           xFract="0.98391792"
                           y3="1.2551"
                           yFract="0.15819683"
                           z3="2.18966"
                           zFract="0.07550213"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.90672"
                           xFract="0.33637908"
                           y3="2.67353"
                           yFract="0.33698029"
                           z3="2.90728"
                           zFract="0.10024654"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.31437"
                           xFract="0.33406669"
                           y3="0.74624"
                           yFract="0.09405848"
                           z3="2.72194"
                           zFract="0.09385579"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.32143"
                           xFract="0.66062509"
                           y3="2.41531"
                           yFract="0.30443341"
                           z3="3.60341"
                           zFract="0.12424994"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.73034"
                           xFract="0.66658044"
                           y3="0.40757"
                           yFract="0.05137143"
                           z3="3.57421"
                           zFract="0.12324309"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.82575"
                           xFract="0.996466"
                           y3="2.15185"
                           yFract="0.27122607"
                           z3="4.4277"
                           zFract="0.15267246"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="0.08129"
                           xFract="0.00263173"
                           y3="0.07346"
                           yFract="0.00925913"
                           z3="4.33787"
                           zFract="0.14957501"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.11365"
                           xFract="0.34708081"
                           y3="1.59609"
                           yFract="0.2011763"
                           z3="5.18805"
                           zFract="0.17889025"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.72135"
                           xFract="0.33859985"
                           y3="3.64922"
                           yFract="0.45995938"
                           z3="5.19245"
                           zFract="0.17904197"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.54221"
                           xFract="0.6680661"
                           y3="1.38717"
                           yFract="0.17484335"
                           z3="5.83826"
                           zFract="0.20131028"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.11258"
                           xFract="0.66391702"
                           y3="3.35162"
                           yFract="0.42244892"
                           z3="5.82687"
                           zFract="0.20091754"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89901"
                           xFract="0.68567122"
                           y3="0.42482"
                           yFract="0.05354567"
                           z3="16.80538"
                           zFract="0.57946986"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55557"
                           xFract="0.69683596"
                           y3="2.34296"
                           yFract="0.29531418"
                           z3="16.93701"
                           zFract="0.58400862"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="11.32125"
                           xFract="0.9730629"
                           y3="4.21555"
                           yFract="0.53134143"
                           z3="28.99652"
                           zFract="0.99983514"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.8010"
                           xFract="0.00995792"
                           y3="7.00599"
                           yFract="0.88305743"
                           z3="10.9831"
                           zFract="0.37871059"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="3.98933"
                           xFract="0.00820808"
                           y3="4.80451"
                           yFract="0.60557583"
                           z3="11.0658"
                           zFract="0.38156219"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.25158"
                           xFract="0.35205685"
                           y3="6.61465"
                           yFract="0.83373168"
                           z3="11.76496"
                           zFract="0.40567007"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.49268"
                           xFract="0.33418959"
                           y3="4.63764"
                           yFract="0.584543"
                           z3="11.69279"
                           zFract="0.40318156"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.66859"
                           xFract="0.67903214"
                           y3="6.33218"
                           yFract="0.79812825"
                           z3="12.57637"
                           zFract="0.43364847"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="9.03674"
                           xFract="0.68906115"
                           y3="4.23412"
                           yFract="0.53368205"
                           z3="12.48414"
                           zFract="0.43046827"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="3.46735"
                           xFract="0.04887846"
                           y3="3.76188"
                           yFract="0.47415941"
                           z3="13.17263"
                           zFract="0.45420824"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.41104"
                           xFract="0.34619866"
                           y3="5.6433"
                           yFract="0.71129961"
                           z3="13.94486"
                           zFract="0.48083567"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a65" order="S"/>
                     <bond atomRefs2="a64 a65" order="S"/>
                     <bond atomRefs2="a64 a69" order="S"/>
                     <bond atomRefs2="a64 a96" order="S"/>
                     <bond atomRefs2="a64 a95" order="S"/>
                     <bond atomRefs2="a65 a96" order="S"/>
                     <bond atomRefs2="a66 a68" order="S"/>
                     <bond atomRefs2="a66 a70" order="S"/>
                     <bond atomRefs2="a67 a68" order="S"/>
                     <bond atomRefs2="a68 a95" order="S"/>
                     <bond atomRefs2="a68 a69" order="S"/>
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                     <bond atomRefs2="a69 a95" order="S"/>
                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a76 a82" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5s6;s3s6s7s8;s4s5s8;s3s6s7;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;;s14s18;s14s18s19;s14s15s16s19;s6s7s9s18s19;s7s11;s2s4s5;s3s5s24;s1;;s27;s26s27;s1s27s28s29;s26s29;s1s26s29s31;s28s30;s28s33;s29s30s32s33;s30s33s34s35;s31s32s35;;s33s36;s33s35s39;s24s25s35s36s39s40;s24s35s37s40s41;s11s23s38;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;;;s2s4s50;s50;s4s50s51s52;s13s51;s2s6s8;s13s50s51s53s54;s2s4s8s15s51s54s55s56;s52s53s56;s2s51s54s55;s4s10s17s53s56s58;s6s8s14s15s19s22s55;s13s15s17s56s57s60;s13s56s58s62;s17s58s60;s58s63s64;s15s19s21s61;s13s62;s15s17s21s48s62s66s67;s62s63s64s68;s13s15s54s55s57s61s62s66;s2s3s6s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;s49;;s27s29s75;s75;s29s31s75s76;s77;s31s77s79;s75s76s78;s29s35s76s81;s80;s29s31s35s37s78s81s82s83;s79s80s83;s31s37s80s83s84s85;s40s42s82s84;s83s87;s42s72s73s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.279">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.04493"
                           xFract="0.96271565"
                           y3="0.30551"
                           yFract="0.03850746"
                           z3="0.20513"
                           zFract="0.00707313"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.51885"
                           xFract="0.01091621"
                           y3="2.97669"
                           yFract="0.37519154"
                           z3="11.03049"
                           zFract="0.38034466"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.90675"
                           xFract="0.01123372"
                           y3="0.99913"
                           yFract="0.12593355"
                           z3="11.0891"
                           zFract="0.3823656"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.01467"
                           xFract="0.35583624"
                           y3="2.61278"
                           yFract="0.32932316"
                           z3="11.73886"
                           zFract="0.40477011"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.38681"
                           xFract="0.35018817"
                           y3="0.67508"
                           yFract="0.08508925"
                           z3="11.89719"
                           zFract="0.41022952"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.4771"
                           xFract="0.69926247"
                           y3="2.22279"
                           yFract="0.28016757"
                           z3="12.50993"
                           zFract="0.43135754"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.89993"
                           xFract="0.70280874"
                           y3="0.25599"
                           yFract="0.0322658"
                           z3="12.58537"
                           zFract="0.4339588"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.61449"
                           xFract="0.0252311"
                           y3="7.85084"
                           yFract="0.98954503"
                           z3="13.21307"
                           zFract="0.45560266"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.38727"
                           xFract="0.38171594"
                           y3="1.58772"
                           yFract="0.20012132"
                           z3="14.11193"
                           zFract="0.48659644"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.9373"
                           xFract="0.37998171"
                           y3="3.50331"
                           yFract="0.44156842"
                           z3="13.89739"
                           zFract="0.47919884"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.70082"
                           xFract="0.69338231"
                           y3="1.33036"
                           yFract="0.16768284"
                           z3="14.82314"
                           zFract="0.51111982"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.28839"
                           xFract="0.68998703"
                           y3="3.3084"
                           yFract="0.41700134"
                           z3="14.71877"
                           zFract="0.50752102"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.08986"
                           xFract="0.04142188"
                           y3="0.92401"
                           yFract="0.11646518"
                           z3="15.61499"
                           zFract="0.53842377"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.71824"
                           xFract="0.04018767"
                           y3="2.9306"
                           yFract="0.36938221"
                           z3="15.4543"
                           zFract="0.53288299"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.44349"
                           xFract="0.37196325"
                           y3="0.52855"
                           yFract="0.06662014"
                           z3="16.21304"
                           zFract="0.55904526"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.13289"
                           xFract="0.3605522"
                           y3="2.7108"
                           yFract="0.34167792"
                           z3="16.09946"
                           zFract="0.55512888"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.81252"
                           xFract="0.02912451"
                           y3="1.93104"
                           yFract="0.24339447"
                           z3="13.37645"
                           zFract="0.4612362"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.75515"
                           xFract="0.98860121"
                           y3="2.14338"
                           yFract="0.27015848"
                           z3="0.08259"
                           zFract="0.0028478"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.61602"
                           xFract="0.29900692"
                           y3="3.91287"
                           yFract="0.49319067"
                           z3="0.60038"
                           zFract="0.02070183"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.99063"
                           xFract="0.30440277"
                           y3="1.86867"
                           yFract="0.23553315"
                           z3="0.53623"
                           zFract="0.01848986"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.04909"
                           xFract="0.64025427"
                           y3="3.50853"
                           yFract="0.44222636"
                           z3="1.33564"
                           zFract="0.04605449"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.38896"
                           xFract="0.63223029"
                           y3="1.55487"
                           yFract="0.1959808"
                           z3="1.33837"
                           zFract="0.04614862"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.51425"
                           xFract="0.97305492"
                           y3="3.22726"
                           yFract="0.40677419"
                           z3="2.17287"
                           zFract="0.07492319"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.99589"
                           xFract="0.98497724"
                           y3="1.24942"
                           yFract="0.1574809"
                           z3="2.19017"
                           zFract="0.07551971"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.90281"
                           xFract="0.33581554"
                           y3="2.67433"
                           yFract="0.33708112"
                           z3="2.90456"
                           zFract="0.10015275"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.31174"
                           xFract="0.33461008"
                           y3="0.73763"
                           yFract="0.09297325"
                           z3="2.71754"
                           zFract="0.09370407"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.32901"
                           xFract="0.66078174"
                           y3="2.42304"
                           yFract="0.30540772"
                           z3="3.61146"
                           zFract="0.12452752"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.73468"
                           xFract="0.66667174"
                           y3="0.41198"
                           yFract="0.05192728"
                           z3="3.5832"
                           zFract="0.12355308"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="9.8363"
                           xFract="0.99874194"
                           y3="2.1422"
                           yFract="0.27000975"
                           z3="4.42455"
                           zFract="0.15256384"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="0.08074"
                           xFract="0.00332713"
                           y3="0.06589"
                           yFract="0.00830499"
                           z3="4.34943"
                           zFract="0.14997362"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.11823"
                           xFract="0.347233"
                           y3="1.60019"
                           yFract="0.20169307"
                           z3="5.18113"
                           zFract="0.17865164"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.72227"
                           xFract="0.33831013"
                           y3="3.65322"
                           yFract="0.46046355"
                           z3="5.19612"
                           zFract="0.17916851"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.54528"
                           xFract="0.66821634"
                           y3="1.38944"
                           yFract="0.17512947"
                           z3="5.83909"
                           zFract="0.2013389"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.11189"
                           xFract="0.66334982"
                           y3="3.3564"
                           yFract="0.42305141"
                           z3="5.83293"
                           zFract="0.20112649"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89586"
                           xFract="0.6849545"
                           y3="0.42807"
                           yFract="0.05395531"
                           z3="16.79831"
                           zFract="0.57922608"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54563"
                           xFract="0.69514457"
                           y3="2.34756"
                           yFract="0.29589398"
                           z3="16.94671"
                           zFract="0.58434309"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="11.31395"
                           xFract="0.9714394"
                           y3="4.22271"
                           yFract="0.5322439"
                           z3="28.99443"
                           zFract="0.99976307"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.80381"
                           xFract="0.01042695"
                           y3="7.00478"
                           yFract="0.88290491"
                           z3="10.97936"
                           zFract="0.37858163"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="3.98262"
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                     <bond atomRefs2="a75 a77" order="S"/>
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                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5s6;s3s6s7s8;s4s5s8;s3s6s7;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;;s14s18;s14s18s19;s14s15s16s19;s6s7s9s18s19;s7s11;s2s4s5;s3s5s24;s1;;s27;s26s27;s1s27s28s29;s26s29;s1s26s29s31;s28s30;s28s33;s29s30s32s33;s30s33s34s35;s31s32s35;;s33s36;s33s35s39;s24s25s35s36s39s40;s24s35s37s40s41;s11s23s38;s11s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;;;s2s4s50;s50;s4s50s51s52;s13s51;s2s6s8;s13s50s51s53s54;s2s4s8s15s51s54s55s56;s52s53s56;s2s51s54s55;s4s10s17s53s56s58;s6s8s14s15s19s22s55;s13s15s17s56s57s60;s13s56s58s62;s17s58s60;s58s63;s15s19s21s61;s13s62;s15s17s21s48s62s66s67;s62s63s64s67s68;s13s15s54s55s57s61s62s66s67;s2s3s6s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;s49;;s27s75;s75;s29s31s75s76;s77;s31s77s79;s75s76s78;s29s35s76s81;s80;s29s31s35s37s78s81s82s83;s79s80s83;s31s37s80s83s84s85;s40s42s82;s83s87;s42s72s73s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.280">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.04228"
                           xFract="0.96216655"
                           y3="0.30771"
                           yFract="0.03878475"
                           z3="0.21324"
                           zFract="0.00735277"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.51512"
                           xFract="0.01073589"
                           y3="2.97391"
                           yFract="0.37484114"
                           z3="11.02697"
                           zFract="0.38022328"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.90109"
                           xFract="0.01083521"
                           y3="0.99615"
                           yFract="0.12555794"
                           z3="11.09616"
                           zFract="0.38260904"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.02284"
                           xFract="0.35723342"
                           y3="2.60893"
                           yFract="0.3288379"
                           z3="11.73127"
                           zFract="0.4045084"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.38727"
                           xFract="0.35067151"
                           y3="0.67085"
                           yFract="0.08455608"
                           z3="11.88917"
                           zFract="0.40995298"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.47537"
                           xFract="0.7003143"
                           y3="2.21024"
                           yFract="0.27858573"
                           z3="12.51426"
                           zFract="0.43150685"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.89936"
                           xFract="0.7028533"
                           y3="0.25485"
                           yFract="0.03212211"
                           z3="12.58172"
                           zFract="0.43383295"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.61692"
                           xFract="0.02502198"
                           y3="7.85589"
                           yFract="0.99018154"
                           z3="13.21326"
                           zFract="0.45560921"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.38653"
                           xFract="0.38244333"
                           y3="1.5796"
                           yFract="0.19909784"
                           z3="14.11626"
                           zFract="0.48674575"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.94111"
                           xFract="0.38105825"
                           y3="3.4973"
                           yFract="0.4408109"
                           z3="13.89935"
                           zFract="0.47926643"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.70368"
                           xFract="0.6937708"
                           y3="1.33001"
                           yFract="0.16763872"
                           z3="14.82152"
                           zFract="0.51106396"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.29348"
                           xFract="0.68953468"
                           y3="3.31912"
                           yFract="0.41835252"
                           z3="14.72992"
                           zFract="0.50790549"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.08464"
                           xFract="0.0420074"
                           y3="0.91181"
                           yFract="0.11492745"
                           z3="15.62918"
                           zFract="0.53891306"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.71847"
                           xFract="0.03995995"
                           y3="2.93314"
                           yFract="0.36970236"
                           z3="15.46422"
                           zFract="0.53322504"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.44341"
                           xFract="0.37210462"
                           y3="0.52705"
                           yFract="0.06643107"
                           z3="16.2226"
                           zFract="0.5593749"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.14202"
                           xFract="0.36177149"
                           y3="2.70989"
                           yFract="0.34156322"
                           z3="16.10464"
                           zFract="0.5553075"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.81506"
                           xFract="0.02963885"
                           y3="1.92905"
                           yFract="0.24314364"
                           z3="13.36309"
                           zFract="0.46077553"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.7585"
                           xFract="0.98863982"
                           y3="2.1471"
                           yFract="0.27062736"
                           z3="0.07425"
                           zFract="0.00256023"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.61415"
                           xFract="0.29866909"
                           y3="3.91393"
                           yFract="0.49332428"
                           z3="0.6023"
                           zFract="0.02076803"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.98781"
                           xFract="0.30417047"
                           y3="1.86752"
                           yFract="0.2353882"
                           z3="0.52197"
                           zFract="0.01799816"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.04812"
                           xFract="0.63969383"
                           y3="3.5129"
                           yFract="0.44277717"
                           z3="1.34103"
                           zFract="0.04624034"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3861"
                           xFract="0.63231875"
                           y3="1.55049"
                           yFract="0.19542873"
                           z3="1.34306"
                           zFract="0.04631034"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.51676"
                           xFract="0.97407377"
                           y3="3.22023"
                           yFract="0.40588811"
                           z3="2.17385"
                           zFract="0.07495698"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.99941"
                           xFract="0.98599477"
                           y3="1.24364"
                           yFract="0.15675237"
                           z3="2.1912"
                           zFract="0.07555523"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.89855"
                           xFract="0.33510895"
                           y3="2.67612"
                           yFract="0.33730674"
                           z3="2.90196"
                           zFract="0.1000631"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.30893"
                           xFract="0.33510502"
                           y3="0.72928"
                           yFract="0.09192079"
                           z3="2.71395"
                           zFract="0.09358028"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.33662"
                           xFract="0.66092496"
                           y3="2.43094"
                           yFract="0.30640347"
                           z3="3.61947"
                           zFract="0.12480371"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.73869"
                           xFract="0.66669808"
                           y3="0.41663"
                           yFract="0.05251338"
                           z3="3.59249"
                           zFract="0.12387341"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.74922"
                           xFract="0.00104447"
                           y3="2.13199"
                           yFract="0.26872285"
                           z3="4.42112"
                           zFract="0.15244557"/>
                     <atom elementType="Cu"
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                           x3="0.08026"
                           xFract="0.00399386"
                           y3="0.05869"
                           yFract="0.00739748"
                           z3="4.3612"
                           zFract="0.15037946"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.12262"
                           xFract="0.3473224"
                           y3="1.60468"
                           yFract="0.20225901"
                           z3="5.17385"
                           zFract="0.17840062"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.72268"
                           xFract="0.33793423"
                           y3="3.65745"
                           yFract="0.46099672"
                           z3="5.19919"
                           zFract="0.17927437"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.54815"
                           xFract="0.66840138"
                           y3="1.39112"
                           yFract="0.17534122"
                           z3="5.84011"
                           zFract="0.20137407"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.11153"
                           xFract="0.6628385"
                           y3="3.36103"
                           yFract="0.42363499"
                           z3="5.83923"
                           zFract="0.20134372"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89236"
                           xFract="0.68425202"
                           y3="0.43075"
                           yFract="0.05429311"
                           z3="16.79199"
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                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
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                     <bond atomRefs2="a79 a85" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a86" order="S"/>
                     <bond atomRefs2="a80 a85" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
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                     <bond atomRefs2="a83 a86" order="S"/>
                     <bond atomRefs2="a83 a85" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5s6;s3s6s7s8;s4s5s8;s3s6s7;s5s8s9s10;;s8s9s12;s8s10s14;s10s12s14s15;s10s15s16;;s14s18;s14s18s19;s14s15s16s19;s6s7s9s18s19;s7s11;s2s4s5;s3s5s24;s1;;s27;s26s27;s1s27s28s29;s26s29;s1s26s29s31;s28s30;s28s33;s29s30s32s33;s30s33s34s35;;s37;s33s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37s38;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;;;s2s4s50;s50;s4s50s51s52;s13s51;s2s6s8;s13s50s51s53s54;s2s4s8s15s51s54s55s56;s52s53s56;s2s51s54s55;s4s10s17s53s56s58;s6s8s14s15s19s22s55;s13s15s17s56s57s60;s13s56s58s62;s17s58s60;s58s63;s15s19s21s61;s13s62;s15s17s21s48s62s66s67;s62s63s64s67s68;s13s15s54s55s57s61s62s66s67;s2s3s6s11s44s46s55s59;s50s52s53;s4s24s42s51s53s72;s49;;s27s75;s75;s29s31s75s76;s77;s31s77s79;s75s76s78;s29s35s76s81;s80;s29s31s35s78s81s82s83;s79s80s83;s31s80s83s84s85;s40s42s82;s83s87;s42s72s73s83s84s86s87s88;s72s83s85s88s89;s40s44s46s59s71;s59s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.281">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.03989"
                           xFract="0.96163644"
                           y3="0.31004"
                           yFract="0.03907843"
                           z3="0.21956"
                           zFract="0.00757069"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.51069"
                           xFract="0.01056491"
                           y3="2.97018"
                           yFract="0.374371"
                           z3="11.02367"
                           zFract="0.3801095"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.89588"
                           xFract="0.01048119"
                           y3="0.99328"
                           yFract="0.12519619"
                           z3="11.10285"
                           zFract="0.38283972"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.03082"
                           xFract="0.35864545"
                           y3="2.6047"
                           yFract="0.32830473"
                           z3="11.72424"
                           zFract="0.404266"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.38772"
                           xFract="0.35112941"
                           y3="0.66686"
                           yFract="0.08405317"
                           z3="11.88079"
                           zFract="0.40966403"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.47354"
                           xFract="0.70129831"
                           y3="2.19824"
                           yFract="0.27707321"
                           z3="12.51886"
                           zFract="0.43166546"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.89837"
                           xFract="0.70279053"
                           y3="0.25426"
                           yFract="0.03204775"
                           z3="12.57756"
                           zFract="0.43368951"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.61972"
                           xFract="0.02482024"
                           y3="7.86132"
                           yFract="0.99086596"
                           z3="13.2141"
                           zFract="0.45563818"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.38464"
                           xFract="0.38299441"
                           y3="1.57182"
                           yFract="0.19811723"
                           z3="14.11958"
                           zFract="0.48686022"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.94478"
                           xFract="0.38202574"
                           y3="3.4922"
                           yFract="0.44016808"
                           z3="13.90097"
                           zFract="0.47932229"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.70788"
                           xFract="0.69434192"
                           y3="1.32949"
                           yFract="0.16757318"
                           z3="14.8190"
                           zFract="0.51097707"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.29892"
                           xFract="0.6892032"
                           y3="3.32907"
                           yFract="0.41960665"
                           z3="14.74096"
                           zFract="0.50828616"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.07917"
                           xFract="0.0425187"
                           y3="0.90004"
                           yFract="0.11344393"
                           z3="15.64313"
                           zFract="0.53939407"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.71839"
                           xFract="0.0397726"
                           y3="2.9349"
                           yFract="0.3699242"
                           z3="15.47459"
                           zFract="0.53358261"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.44373"
                           xFract="0.37225909"
                           y3="0.52591"
                           yFract="0.06628738"
                           z3="16.23238"
                           zFract="0.55971213"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15099"
                           xFract="0.36300529"
                           y3="2.70864"
                           yFract="0.34140566"
                           z3="16.11093"
                           zFract="0.55552438"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.81716"
                           xFract="0.0300928"
                           y3="1.92712"
                           yFract="0.24290038"
                           z3="13.3495"
                           zFract="0.46030693"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.76141"
                           xFract="0.98855149"
                           y3="2.15154"
                           yFract="0.27118699"
                           z3="0.06554"
                           zFract="0.0022599"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.61231"
                           xFract="0.29836018"
                           y3="3.91474"
                           yFract="0.49342637"
                           z3="0.60472"
                           zFract="0.02085148"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.98563"
                           xFract="0.30401317"
                           y3="1.86641"
                           yFract="0.2352483"
                           z3="0.50833"
                           zFract="0.01752783"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.04675"
                           xFract="0.63911828"
                           y3="3.51693"
                           yFract="0.44328513"
                           z3="1.34622"
                           zFract="0.0464193"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.38313"
                           xFract="0.63235328"
                           y3="1.54651"
                           yFract="0.19492708"
                           z3="1.34785"
                           zFract="0.0464755"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.52003"
                           xFract="0.97521974"
                           y3="3.21287"
                           yFract="0.40496043"
                           z3="2.1743"
                           zFract="0.0749725"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.00247"
                           xFract="0.98695852"
                           y3="1.23783"
                           yFract="0.15602006"
                           z3="2.19274"
                           zFract="0.07560833"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.89396"
                           xFract="0.33426682"
                           y3="2.67885"
                           yFract="0.33765084"
                           z3="2.89949"
                           zFract="0.09997793"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.30599"
                           xFract="0.33555063"
                           y3="0.72126"
                           yFract="0.09090992"
                           z3="2.71119"
                           zFract="0.09348512"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.34424"
                           xFract="0.6610563"
                           y3="2.43897"
                           yFract="0.30741559"
                           z3="3.62743"
                           zFract="0.12507818"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.74241"
                           xFract="0.66667146"
                           y3="0.42145"
                           yFract="0.05312091"
                           z3="3.60201"
                           zFract="0.12420167"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.75921"
                           xFract="0.00335814"
                           y3="2.12128"
                           yFract="0.26737293"
                           z3="4.41745"
                           zFract="0.15231903"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="0.07985"
                           xFract="0.00462991"
                           y3="0.05188"
                           yFract="0.00653912"
                           z3="4.37309"
                           zFract="0.15078944"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.1268"
                           xFract="0.3473526"
                           y3="1.6095"
                           yFract="0.20286654"
                           z3="5.16628"
                           zFract="0.17813959"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.72259"
                           xFract="0.33747642"
                           y3="3.66188"
                           yFract="0.46155509"
                           z3="5.20163"
                           zFract="0.1793585"/>
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                     <bond atomRefs2="a78 a84" order="S"/>
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                     <bond atomRefs2="a81 a84" order="S"/>
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                     <bond atomRefs2="a82 a84" order="S"/>
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                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a84 a86" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a90" order="S"/>
                     <bond atomRefs2="a86 a89" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
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                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.282">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.03781"
                           xFract="0.96112244"
                           y3="0.31259"
                           yFract="0.03939985"
                           z3="0.22399"
                           zFract="0.00772345"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.50566"
                           xFract="0.0104116"
                           y3="2.96554"
                           yFract="0.37378616"
                           z3="11.02062"
                           zFract="0.38000433"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.89117"
                           xFract="0.01018085"
                           y3="0.99049"
                           yFract="0.12484453"
                           z3="11.10907"
                           zFract="0.38305419"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.03852"
                           xFract="0.36005215"
                           y3="2.60018"
                           yFract="0.32773502"
                           z3="11.71785"
                           zFract="0.40404566"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.38814"
                           xFract="0.35155941"
                           y3="0.66311"
                           yFract="0.08358051"
                           z3="11.87216"
                           zFract="0.40936646"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.47165"
                           xFract="0.70220333"
                           y3="2.18695"
                           yFract="0.27565018"
                           z3="12.52373"
                           zFract="0.43183338"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
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                           x3="5.89696"
                           xFract="0.70262547"
                           y3="0.25417"
                           yFract="0.0320364"
                           z3="12.57296"
                           zFract="0.43353089"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.62286"
                           xFract="0.02463124"
                           y3="7.86704"
                           yFract="0.99158693"
                           z3="13.21563"
                           zFract="0.45569093"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3816"
                           xFract="0.38336314"
                           y3="1.56444"
                           yFract="0.19718703"
                           z3="14.12192"
                           zFract="0.48694091"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.94831"
                           xFract="0.38288115"
                           y3="3.48804"
                           yFract="0.43964374"
                           z3="13.90227"
                           zFract="0.47936711"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.71343"
                           xFract="0.69509993"
                           y3="1.32877"
                           yFract="0.16748243"
                           z3="14.81563"
                           zFract="0.51086087"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.30465"
                           xFract="0.68899728"
                           y3="3.33813"
                           yFract="0.4207486"
                           z3="14.7518"
                           zFract="0.50865993"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.07347"
                           xFract="0.04295017"
                           y3="0.88878"
                           yFract="0.11202468"
                           z3="15.65681"
                           zFract="0.53986578"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.71802"
                           xFract="0.03963212"
                           y3="2.93584"
                           yFract="0.37004268"
                           z3="15.48532"
                           zFract="0.53395259"/>
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                           id="a20"
                           x3="3.44441"
                           xFract="0.37241869"
                           y3="0.52516"
                           yFract="0.06619285"
                           z3="16.24232"
                           zFract="0.56005487"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.15971"
                           xFract="0.36423646"
                           y3="2.70711"
                           yFract="0.34121282"
                           z3="16.11822"
                           zFract="0.55577575"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.81884"
                           xFract="0.03048985"
                           y3="1.92524"
                           yFract="0.24266342"
                           z3="13.33586"
                           zFract="0.45983661"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.76381"
                           xFract="0.98832656"
                           y3="2.15671"
                           yFract="0.27183864"
                           z3="0.05653"
                           zFract="0.00194922"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.61053"
                           xFract="0.29808288"
                           y3="3.91531"
                           yFract="0.49349822"
                           z3="0.60765"
                           zFract="0.02095251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.98412"
                           xFract="0.30393257"
                           y3="1.86536"
                           yFract="0.23511595"
                           z3="0.49533"
                           zFract="0.01707958"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.04503"
                           xFract="0.63853782"
                           y3="3.52058"
                           yFract="0.44374518"
                           z3="1.3512"
                           zFract="0.04659101"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.38006"
                           xFract="0.6323311"
                           y3="1.54297"
                           yFract="0.19448088"
                           z3="1.35275"
                           zFract="0.04664446"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.52399"
                           xFract="0.97647614"
                           y3="3.20526"
                           yFract="0.40400124"
                           z3="2.17421"
                           zFract="0.07496939"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.00504"
                           xFract="0.98785873"
                           y3="1.23205"
                           yFract="0.15529153"
                           z3="2.19479"
                           zFract="0.07567902"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.88912"
                           xFract="0.33330206"
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                     <bond atomRefs2="a95 a96" order="S"/>
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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               <molecule id="calculation.position.283">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
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                  <atomArray>
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                           x3="8.03604"
                           xFract="0.96061143"
                           y3="0.31549"
                           yFract="0.03976537"
                           z3="0.22643"
                           zFract="0.00780758"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
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                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
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                           xFract="0.01028068"
                           y3="2.96009"
                           yFract="0.37309923"
                           z3="11.01784"
                           zFract="0.37990847"/>
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                           xFract="0.00994037"
                           y3="0.98778"
                           yFract="0.12450296"
                           z3="11.11471"
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                     <atom elementType="Cu"
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                           y3="2.59547"
                           yFract="0.32714135"
                           z3="11.7122"
                           zFract="0.40385084"/>
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                           y3="0.65958"
                           yFract="0.08313558"
                           z3="11.86336"
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                           y3="2.17649"
                           yFract="0.27433177"
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                           yFract="0.25000039"
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                           yFract="0.03208556"
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                           y3="7.87299"
                           yFract="0.99233688"
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                           y3="3.48482"
                           yFract="0.43923788"
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                           zFract="0.47940228"/>
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                           y3="1.32787"
                           yFract="0.16736899"
                           z3="14.81146"
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                           xFract="0.68892631"
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                           yFract="0.42176199"
                           z3="14.76236"
                           zFract="0.50902406"/>
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                           y3="0.87811"
                           yFract="0.1106798"
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                           y3="2.93594"
                           yFract="0.37005528"
                           z3="15.49634"
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                           y3="0.52481"
                           yFract="0.06614873"
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                           y3="2.70537"
                           yFract="0.3409935"
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                           zFract="0.55605815"/>
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                           y3="1.92344"
                           yFract="0.24243654"
                           z3="13.32234"
                           zFract="0.45937042"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           yFract="0.29166649"
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                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
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                           xFract="0.98795741"
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="6.63397"
                           xFract="0.02417012"
                           y3="7.88522"
                           yFract="0.99387839"
                           z3="13.22493"
                           zFract="0.45601161"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36602"
                           xFract="0.38339727"
                           y3="1.54502"
                           yFract="0.19473927"
                           z3="14.12352"
                           zFract="0.48699608"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.9578"
                           xFract="0.38473982"
                           y3="3.48123"
                           yFract="0.43878538"
                           z3="13.90473"
                           zFract="0.47945194"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.73768"
                           xFract="0.69843353"
                           y3="1.32541"
                           yFract="0.16705892"
                           z3="14.80104"
                           zFract="0.51035779"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.32313"
                           xFract="0.68919928"
                           y3="3.35876"
                           yFract="0.42334887"
                           z3="14.78234"
                           zFract="0.50971299"/>
                     <atom elementType="Cu"
                           id="a18"
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                           xFract="0.043759"
                           y3="0.85875"
                           yFract="0.1082396"
                           z3="15.69592"
                           zFract="0.54121434"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.71572"
                           xFract="0.03956891"
                           y3="2.93365"
                           yFract="0.36976665"
                           z3="15.51893"
                           zFract="0.53511151"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.44826"
                           xFract="0.37287802"
                           y3="0.52532"
                           yFract="0.06621302"
                           z3="16.27267"
                           zFract="0.56110137"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.18347"
                           xFract="0.36774046"
                           y3="2.70146"
                           yFract="0.34050067"
                           z3="16.14501"
                           zFract="0.5566995"/>
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                           id="a22"
                           x3="1.82164"
                           xFract="0.031363"
                           y3="1.92001"
                           yFract="0.24200421"
                           z3="13.29618"
                           zFract="0.45846839"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.76742"
                           xFract="0.98678595"
                           y3="2.17641"
                           yFract="0.27432169"
                           z3="0.02826"
                           zFract="0.00097444"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.60554"
                           xFract="0.29740614"
                           y3="3.91591"
                           yFract="0.49357384"
                           z3="0.6191"
                           zFract="0.02134732"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.98372"
                           xFract="0.30415341"
                           y3="1.86268"
                           yFract="0.23477816"
                           z3="0.4605"
                           zFract="0.0158786"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.03815"
                           xFract="0.63686031"
                           y3="3.52879"
                           yFract="0.44478"
                           z3="1.3645"
                           zFract="0.04704961"/>
                     <atom elementType="Cu"
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                           x3="6.37007"
                           xFract="0.63186069"
                           y3="1.5354"
                           yFract="0.19352674"
                           z3="1.36822"
                           zFract="0.04717788"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.53938"
                           xFract="0.98077661"
                           y3="3.18146"
                           yFract="0.40100141"
                           z3="2.17075"
                           zFract="0.07485009"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.00959"
                           xFract="0.99008541"
                           y3="1.21554"
                           yFract="0.15321056"
                           z3="2.2036"
                           zFract="0.0759828"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.87354"
                           xFract="0.32977874"
                           y3="2.69835"
                           yFract="0.34010868"
                           z3="2.89077"
                           zFract="0.09967725"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.29391"
                           xFract="0.3368993"
                           y3="0.69309"
                           yFract="0.08735928"
                           z3="2.70842"
                           zFract="0.0933896"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.3743"
                           xFract="0.66152678"
                           y3="2.47112"
                           yFract="0.31146788"
                           z3="3.6579"
                           zFract="0.12612882"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.75484"
                           xFract="0.66617975"
                           y3="0.44155"
                           yFract="0.05565438"
                           z3="3.64103"
                           zFract="0.12554713"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.79467"
                           xFract="0.01246042"
                           y3="2.07444"
                           yFract="0.26146906"
                           z3="4.40115"
                           zFract="0.15175698"/>
                     <atom elementType="Cu"
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                           xFract="0.0067929"
                           y3="0.02869"
                           yFract="0.00361618"
                           z3="4.42001"
                           zFract="0.1524073"/>
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                           id="a39"
                           x3="4.14113"
                           xFract="0.34692008"
                           y3="1.63134"
                           yFract="0.20561932"
                           z3="5.13424"
                           zFract="0.17703482"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.71738"
                           xFract="0.33493025"
                           y3="3.68075"
                           yFract="0.46393352"
                           z3="5.20497"
                           zFract="0.17947367"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.55894"
                           xFract="0.66972987"
                           y3="1.39116"
                           yFract="0.17534626"
                           z3="5.84878"
                           zFract="0.20167302"/>
                     <atom elementType="Cu"
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                           x3="8.11576"
                           xFract="0.66146621"
                           y3="3.37982"
                           yFract="0.42600334"
                           z3="5.87304"
                           zFract="0.20250953"/>
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                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
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                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
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                           id="a47"
                           x3="5.87103"
                           xFract="0.6811782"
                           y3="0.43511"
                           yFract="0.05484266"
                           z3="16.77276"
                           zFract="0.57834508"/>
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                           id="a48"
                           x3="7.48833"
                           xFract="0.68502805"
                           y3="2.37771"
                           yFract="0.29969419"
                           z3="16.99304"
                           zFract="0.58594061"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="11.27246"
                           xFract="0.96253019"
                           y3="4.26025"
                           yFract="0.53697556"
                           z3="28.9848"
                           zFract="0.99943102"/>
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                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
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                           x3="5.80551"
                           xFract="0.01253964"
                           y3="6.98591"
                           yFract="0.88052648"
                           z3="10.97304"
                           zFract="0.37836371"/>
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                           x3="3.96483"
                           xFract="0.00061057"
                           y3="4.84985"
                           yFract="0.61129063"
                           z3="11.11335"
                           zFract="0.38320177"/>
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                           id="a56"
                           x3="8.25242"
                           xFract="0.35288256"
                           y3="6.60749"
                           yFract="0.83282921"
                           z3="11.88895"
                           zFract="0.4099454"/>
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                           id="a57"
                           x3="6.5125"
                           xFract="0.33146045"
                           y3="4.68898"
                           yFract="0.59101406"
                           z3="11.7429"
                           zFract="0.40490942"/>
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                           id="a58"
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                           xFract="0.69302068"
                           y3="6.32935"
                           yFract="0.79777155"
                           z3="12.58186"
                           zFract="0.43383777"/>
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                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           id="a60"
                           x3="9.0799"
                           xFract="0.69575152"
                           y3="4.22063"
                           yFract="0.53198173"
                           z3="12.43588"
                           zFract="0.42880421"/>
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                           id="a61"
                           x3="3.53278"
                           xFract="0.06088736"
                           y3="3.72292"
                           yFract="0.46924876"
                           z3="13.22505"
                           zFract="0.45601575"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.49915"
                           xFract="0.35823349"
                           y3="5.63186"
                           yFract="0.70985768"
                           z3="13.87497"
                           zFract="0.47842577"/>
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                           id="a63"
                           x3="9.09702"
                           xFract="0.36136371"
                           y3="7.5578"
                           yFract="0.95260933"
                           z3="14.05775"
                           zFract="0.48472825"/>
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                           id="a64"
                           x3="9.94637"
                           xFract="0.71404137"
                           y3="5.10045"
                           yFract="0.64287706"
                           z3="14.61818"
                           zFract="0.50405256"/>
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                           x3="11.5459"
                           xFract="0.6903136"
                           y3="7.29478"
                           yFract="0.91945744"
                           z3="14.71698"
                           zFract="0.5074593"/>
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                           id="a66"
                           x3="4.28671"
                           xFract="0.0432173"
                           y3="4.82153"
                           yFract="0.60772109"
                           z3="15.28465"
                           zFract="0.52703325"/>
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                           id="a67"
                           x3="5.93116"
                           xFract="0.03119194"
                           y3="6.95482"
                           yFract="0.8766078"
                           z3="15.5068"
                           zFract="0.53469325"/>
                     <atom elementType="Cu"
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                           x3="6.71832"
                           xFract="0.36024035"
                           y3="4.65564"
                           yFract="0.58681178"
                           z3="16.05333"
                           zFract="0.55353827"/>
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                           id="a69"
                           x3="8.46209"
                           xFract="0.39123622"
                           y3="6.48392"
                           yFract="0.81725405"
                           z3="16.19032"
                           zFract="0.55826185"/>
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                           id="a70"
                           x3="5.07082"
                           xFract="0.03275215"
                           y3="5.88565"
                           yFract="0.74184618"
                           z3="13.28043"
                           zFract="0.45792531"/>
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                           id="a71"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           id="a72"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a73"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a74"
                           x3="12.85661"
                           xFract="0.95458641"
                           y3="6.27921"
                           yFract="0.79145175"
                           z3="28.96447"
                           zFract="0.99873001"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="8.81981"
                           xFract="0.29852648"
                           y3="7.84146"
                           yFract="0.98836274"
                           z3="0.46942"
                           zFract="0.01618617"/>
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                           id="a76"
                           x3="7.12775"
                           xFract="0.27584255"
                           y3="5.99408"
                           yFract="0.75551305"
                           z3="0.49749"
                           zFract="0.01715406"/>
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                           x3="11.31054"
                           xFract="0.64390692"
                           y3="7.46675"
                           yFract="0.94113309"
                           z3="1.26262"
                           zFract="0.04353667"/>
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                           id="a78"
                           x3="9.49799"
                           xFract="0.62265086"
                           y3="5.45764"
                           yFract="0.68789843"
                           z3="1.14125"
                           zFract="0.03935168"/>
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                           id="a79"
                           x3="13.73553"
                           xFract="0.97310193"
                           y3="7.17204"
                           yFract="0.9039869"
                           z3="2.06834"
                           zFract="0.07131887"/>
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                           id="a80"
                           x3="12.1259"
                           xFract="0.97471063"
                           y3="5.1847"
                           yFract="0.6534962"
                           z3="2.11951"
                           zFract="0.07308327"/>
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                           x3="8.06181"
                           xFract="0.30967106"
                           y3="6.80258"
                           yFract="0.85741898"
                           z3="2.7676"
                           zFract="0.0954302"/>
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                           x3="6.66615"
                           xFract="0.3327352"
                           y3="4.86452"
                           yFract="0.61313969"
                           z3="2.90771"
                           zFract="0.10026136"/>
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                           x3="10.60089"
                           xFract="0.65958667"
                           y3="6.44211"
                           yFract="0.81198418"
                           z3="3.79752"
                           zFract="0.13094309"/>
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                           x3="9.03313"
                           xFract="0.66478308"
                           y3="4.47047"
                           yFract="0.56347236"
                           z3="3.5222"
                           zFract="0.12144972"/>
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                           id="a85"
                           x3="13.03818"
                           xFract="0.99929211"
                           y3="6.05823"
                           yFract="0.76359872"
                           z3="4.33283"
                           zFract="0.14940123"/>
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                           x3="11.39585"
                           xFract="0.99790611"
                           y3="4.06054"
                           yFract="0.51180347"
                           z3="4.38265"
                           zFract="0.15111908"/>
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                           x3="7.29552"
                           xFract="0.33411136"
                           y3="5.62169"
                           yFract="0.70857582"
                           z3="5.21006"
                           zFract="0.17964918"/>
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                           x3="8.90408"
                           xFract="0.332792"
                           y3="7.60485"
                           yFract="0.95853966"
                           z3="5.21497"
                           zFract="0.17981848"/>
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                           x3="9.70445"
                           xFract="0.66520313"
                           y3="5.2885"
                           yFract="0.66657948"
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                           zFract="0.20419463"/>
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                           x3="11.31142"
                           xFract="0.66968102"
                           y3="7.21222"
                           yFract="0.90905132"
                           z3="5.9027"
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                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="6.65268"
                           zFract="0.22939247"/>
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="6.65268"
                           zFract="0.22939247"/>
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                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="7.39187"
                           zFract="0.25488063"/>
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="7.39187"
                           zFract="0.25488063"/>
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                           x3="9.23656"
                           xFract="0.71380782"
                           y3="4.23343"
                           yFract="0.53359508"
                           z3="16.85481"
                           zFract="0.58117427"/>
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                           id="a96"
                           x3="10.96854"
                           xFract="0.73983258"
                           y3="6.09657"
                           yFract="0.76843122"
                           z3="16.70677"
                           zFract="0.57606967"/>
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                           y3="2.93969"
                           yFract="0.37052795"
                           z3="11.01127"
                           zFract="0.37968193"/>
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                           xFract="0.00961707"
                           y3="0.97989"
                           yFract="0.12350848"
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                           xFract="0.36522022"
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                           yFract="0.32533642"
                           z3="11.70036"
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                           xFract="0.35303539"
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                           yFract="0.08193312"
                           z3="11.83688"
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                           xFract="0.70482659"
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                           yFract="0.2711454"
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                           xFract="-0.00000002"
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                           yFract="0.03254057"
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                           xFract="0.02406676"
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                           yFract="0.99464978"
                           z3="13.22972"
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                           xFract="0.38307065"
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                           yFract="0.19404225"
                           z3="14.12246"
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                           xFract="0.38512201"
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                           yFract="0.4387337"
                           z3="13.90527"
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                           xFract="0.69987104"
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                           yFract="0.16685977"
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                     <atom elementType="Cu"
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                           xFract="0.68954777"
                           y3="3.36313"
                           yFract="0.42389968"
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                           xFract="0.04386319"
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                           xFract="0.03968416"
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                           yFract="0.36946666"
                           z3="15.53039"
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                           xFract="0.37300563"
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                           yFract="0.06632519"
                           z3="16.28283"
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                           xFract="0.36880007"
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                           yFract="0.34023976"
                           z3="16.15516"
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                           xFract="0.0315624"
                           y3="1.9184"
                           yFract="0.24180128"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           yFract="0.29166649"
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                           yFract="0.27531365"
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                           yFract="0.49355872"
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                           xFract="0.30437713"
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                           yFract="0.23468992"
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                           yFract="0.19334019"
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                           yFract="0.3999855"
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                           xFract="0.32843292"
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                           yFract="0.34096199"
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                           yFract="0.08661689"
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                           xFract="0.6616428"
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                           xFract="0.95845368"
                           y3="0.33199"
                           yFract="0.04184508"
                           z3="0.21617"
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                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
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                           zFract="0.35683295"/>
                     <atom elementType="Cu"
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                           xFract="0.01009608"
                           y3="2.93189"
                           yFract="0.36954481"
                           z3="11.00969"
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                     <atom elementType="Cu"
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                           xFract="0.0096511"
                           y3="0.97725"
                           yFract="0.12317572"
                           z3="11.12985"
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                     <atom elementType="Cu"
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                           xFract="0.36630313"
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                           yFract="0.32476544"
                           z3="11.69835"
                           zFract="0.40337328"/>
                     <atom elementType="Cu"
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                           xFract="0.35334735"
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                           yFract="0.08156634"
                           z3="11.82827"
                           zFract="0.40785308"/>
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                           xFract="0.70519661"
                           y3="2.14514"
                           yFract="0.27038032"
                           z3="12.55112"
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                     <atom elementType="Cu"
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                           x3="1.61948"
                           xFract="-0.00000002"
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                           yFract="0.25000039"
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                           zFract="0.30585662"/>
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                           xFract="0.70050098"
                           y3="0.26004"
                           yFract="0.03277627"
                           z3="12.54579"
                           zFract="0.43259404"/>
                     <atom elementType="Cu"
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                           xFract="0.02399773"
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                           xFract="0.38259144"
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                           yFract="0.19340321"
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                           xFract="0.38538629"
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                           yFract="0.43879547"
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                           zFract="0.47948814"/>
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                           xFract="0.70144984"
                           y3="1.3220"
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                           zFract="0.50992643"/>
                     <atom elementType="Cu"
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                           xFract="0.69003766"
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                           yFract="0.42427529"
                           z3="14.80042"
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                           xFract="0.0438848"
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                           yFract="0.10617123"
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                           xFract="0.03987189"
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                           yFract="0.36906837"
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                           xFract="0.37311065"
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                           yFract="0.06649031"
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                     <atom elementType="Cu"
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                           xFract="0.36978245"
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                           yFract="0.33997507"
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                           xFract="0.03172285"
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                           yFract="0.24160844"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           xFract="0.66666692"
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                           xFract="0.98503311"
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                           xFract="0.30467126"
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                           yFract="0.445143"
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                           zFract="0.04729926"/>
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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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5;s3s6s7s8;s4s5s8;s3s6s7;s5s8s9s10;;s9s12;s8s10s14;s10s12s14s15;s15s16;;s14s18;s14s18s19;s14s15s16s19;s6s7s9s19;s7s11;s2s4s5;s3s5s24;s1;;s27;s26s27;s1s27s28s29;s26s29;s1s26s29s31;s27s30;s28s33;s29s30s32s33;s30s33s34s35;s34;s37;s33s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37s38;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;;;s2s4s50;s50;s4s50s51s52;s13s51;s52s53;s13s50s51s53s54;s2s4s8s15s51s54s56;s52s55s56;s2s51s54;s4s10s17s53s56;s6s8s14s15s19s22;s13s15s17s56s57s60;s13s56s58s62;s17s58s60s62s63;s58s63;s15s19s21s61;s13s62s66;s15s17s21s48s62s66s67;s62s63s64s67s68;s13s15s54s57s61s62s66s67;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s49;;s27s75;s75;s29s75s76;s77;s31s77s79;s75s76s78;s27s29s35s81;s80;s29s31s35s78s81s82s83;s40s82;s31s80s83s84;s40s42s82s84s85;s83s87;s42s72s73s83s84s86s87s88;s72s83s88s89;s40s44s46s59s71;s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.288">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.03172"
                           xFract="0.95784948"
                           y3="0.33759"
                           yFract="0.04255093"
                           z3="0.20882"
                           zFract="0.00720037"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.46944"
                           xFract="0.01015242"
                           y3="2.92375"
                           yFract="0.36851882"
                           z3="11.00843"
                           zFract="0.379584"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.87473"
                           xFract="0.00975787"
                           y3="0.97455"
                           yFract="0.1228354"
                           z3="11.13145"
                           zFract="0.38382588"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.07425"
                           xFract="0.3672699"
                           y3="2.57236"
                           yFract="0.3242285"
                           z3="11.69738"
                           zFract="0.40333983"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.38962"
                           xFract="0.35363687"
                           y3="0.64432"
                           yFract="0.08121216"
                           z3="11.81988"
                           zFract="0.40756378"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.45985"
                           xFract="0.70544193"
                           y3="2.14038"
                           yFract="0.26978035"
                           z3="12.5569"
                           zFract="0.43297712"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.88114"
                           xFract="0.69986306"
                           y3="0.26219"
                           yFract="0.03304727"
                           z3="12.54004"
                           zFract="0.43239577"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.64698"
                           xFract="0.02396985"
                           y3="7.90314"
                           yFract="0.99613709"
                           z3="13.24201"
                           zFract="0.45660055"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34203"
                           xFract="0.38197231"
                           y3="1.52977"
                           yFract="0.19281711"
                           z3="14.11839"
                           zFract="0.48681919"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.96541"
                           xFract="0.38553443"
                           y3="3.48267"
                           yFract="0.43896688"
                           z3="13.90634"
                           zFract="0.47950745"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.77144"
                           xFract="0.70315736"
                           y3="1.31991"
                           yFract="0.16636569"
                           z3="14.78179"
                           zFract="0.50969403"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.34228"
                           xFract="0.69066681"
                           y3="3.36766"
                           yFract="0.42447066"
                           z3="14.80864"
                           zFract="0.51061985"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.03691"
                           xFract="0.04382575"
                           y3="0.83532"
                           yFract="0.10528641"
                           z3="15.73204"
                           zFract="0.5424598"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.71261"
                           xFract="0.04013671"
                           y3="2.92421"
                           yFract="0.3685768"
                           z3="15.55338"
                           zFract="0.53629938"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.45399"
                           xFract="0.37318938"
                           y3="0.52925"
                           yFract="0.06670837"
                           z3="16.30301"
                           zFract="0.56214753"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.20214"
                           xFract="0.37067837"
                           y3="2.69519"
                           yFract="0.33971038"
                           z3="16.17651"
                           zFract="0.55778566"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.82183"
                           xFract="0.03185131"
                           y3="1.9154"
                           yFract="0.24142315"
                           z3="13.26077"
                           zFract="0.45724741"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.76513"
                           xFract="0.98394799"
                           y3="2.20175"
                           yFract="0.27751562"
                           z3="29.00056"
                           zFract="0.99997444"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.6012"
                           xFract="0.29694679"
                           y3="3.91515"
                           yFract="0.49347805"
                           z3="0.63399"
                           zFract="0.02186074"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.98941"
                           xFract="0.30503357"
                           y3="1.86092"
                           yFract="0.23455632"
                           z3="0.43209"
                           zFract="0.01489899"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.0297"
                           xFract="0.63546485"
                           y3="3.53228"
                           yFract="0.44521989"
                           z3="1.37482"
                           zFract="0.04740546"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.35906"
                           xFract="0.6307924"
                           y3="1.53251"
                           yFract="0.19316247"
                           z3="1.38503"
                           zFract="0.04775751"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.55831"
                           xFract="0.98554452"
                           y3="3.15736"
                           yFract="0.39796377"
                           z3="2.1628"
                           zFract="0.07457596"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.00882"
                           xFract="0.99145141"
                           y3="1.20105"
                           yFract="0.15138419"
                           z3="2.21544"
                           zFract="0.07639106"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.85749"
                           xFract="0.32555608"
                           y3="2.72057"
                           yFract="0.34290936"
                           z3="2.88521"
                           zFract="0.09948554"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.28564"
                           xFract="0.33749437"
                           y3="0.67706"
                           yFract="0.08533881"
                           z3="2.71515"
                           zFract="0.09362166"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.39581"
                           xFract="0.66188819"
                           y3="2.49388"
                           yFract="0.31433663"
                           z3="3.67881"
                           zFract="0.12684983"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.7624"
                           xFract="0.6656291"
                           y3="0.45627"
                           yFract="0.05750973"
                           z3="3.66973"
                           zFract="0.12653674"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.81518"
                           xFract="0.01881295"
                           y3="2.03656"
                           yFract="0.25669455"
                           z3="4.38809"
                           zFract="0.15130666"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="0.07686"
                           xFract="0.00791591"
                           y3="0.01563"
                           yFract="0.00197006"
                           z3="4.45233"
                           zFract="0.15352173"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.14914"
                           xFract="0.34609729"
                           y3="1.64931"
                           yFract="0.20788432"
                           z3="5.11021"
                           zFract="0.17620623"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.70917"
                           xFract="0.33248248"
                           y3="3.69497"
                           yFract="0.46572586"
                           z3="5.20087"
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                     <atom elementType="Cu"
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                           x3="6.56208"
                           xFract="0.67065611"
                           y3="1.38582"
                           yFract="0.17467319"
                           z3="5.85725"
                           zFract="0.20196508"/>
                     <atom elementType="Cu"
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                           x3="8.12313"
                           xFract="0.66176734"
                           y3="3.38586"
                           yFract="0.42676464"
                           z3="5.89428"
                           zFract="0.20324191"/>
                     <atom elementType="Cu"
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                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
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                           x3="5.85727"
                           xFract="0.67994071"
                           y3="0.43053"
                           yFract="0.05426538"
                           z3="16.77104"
                           zFract="0.57828578"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46306"
                           xFract="0.68031814"
                           y3="2.39347"
                           yFract="0.30168063"
                           z3="17.00844"
                           zFract="0.58647162"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="11.25476"
                           xFract="0.95885296"
                           y3="4.27504"
                           yFract="0.53883974"
                           z3="28.98176"
                           zFract="0.99932619"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.79675"
                           xFract="0.01305604"
                           y3="6.97006"
                           yFract="0.87852869"
                           z3="10.98081"
                           zFract="0.37863163"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.0682"
                           xFract="0.99782516"
                           y3="4.8848"
                           yFract="0.61569584"
                           z3="11.12758"
                           zFract="0.38369244"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.25566"
                           xFract="0.35341579"
                           y3="6.60617"
                           yFract="0.83266283"
                           z3="11.92853"
                           zFract="0.41131017"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.52631"
                           xFract="0.3315909"
                           y3="4.7046"
                           yFract="0.59298286"
                           z3="11.76764"
                           zFract="0.40576248"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.81591"
                           xFract="0.6986686"
                           y3="6.31787"
                           yFract="0.79632458"
                           z3="12.58184"
                           zFract="0.43383709"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="9.09404"
                           xFract="0.69789808"
                           y3="4.21666"
                           yFract="0.53148134"
                           z3="12.42683"
                           zFract="0.42849215"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="3.55093"
                           xFract="0.06398591"
                           y3="3.71442"
                           yFract="0.4681774"
                           z3="13.24905"
                           zFract="0.45684329"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.53591"
                           xFract="0.36407399"
                           y3="5.61896"
                           yFract="0.70823172"
                           z3="13.85721"
                           zFract="0.47781339"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="9.08814"
                           xFract="0.3638003"
                           y3="7.52276"
                           yFract="0.94819277"
                           z3="14.07867"
                           zFract="0.4854496"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.9242"
                           xFract="0.70978589"
                           y3="5.1155"
                           yFract="0.64477401"
                           z3="14.63345"
                           zFract="0.50457908"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.55732"
                           xFract="0.69380012"
                           y3="7.27419"
                           yFract="0.91686221"
                           z3="14.7360"
                           zFract="0.50811513"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="4.29403"
                           xFract="0.04070401"
                           y3="4.85542"
                           yFract="0.61199269"
                           z3="15.30846"
                           zFract="0.52785425"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="5.93078"
                           xFract="0.03419223"
                           y3="6.9246"
                           yFract="0.87279877"
                           z3="15.51659"
                           zFract="0.53503082"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="6.72488"
                           xFract="0.35999273"
                           y3="4.66613"
                           yFract="0.58813397"
                           z3="16.08012"
                           zFract="0.55446202"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="8.45547"
                           xFract="0.38967048"
                           y3="6.49134"
                           yFract="0.81818929"
                           z3="16.1884"
                           zFract="0.55819564"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="5.10338"
                           xFract="0.0363255"
                           y3="5.89009"
                           yFract="0.74240581"
                           z3="13.30385"
                           zFract="0.45873286"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="3.23896"
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                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5;s3s6s7s8;s4s5s8;s3s6s7;s5s8s9s10;;s9s12;s8s10s14;s10s12s14s15;s15s16;;s14s18;s14s18s19;s14s15s16s19;s6s7s9s14s19;s7s11;s2s4s5;s3s5s24;;;s27;s27;s1s27s28s29;s29;s1s29s31;s27s30;s28s33;s29s32s33;s30s33s34s35;s34;s37;s33s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37s38;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s26;;s2s4s50;s50;s4s50s51s52;s13s51;s52s53;s13s50s53s54;s2s4s8s15s51s54s56;s52s55s56;s2s51s54;s4s10s17s53s56;s6s8s14s15s19s22;s13s15s17s56s57s60;s13s56s58s62;s17s58s60s62s63;s58s63;s15s19s21s61;s13s62s66;s15s17s21s48s62s66s67;s62s63s64s67s68;s13s15s54s57s61s62s66s67;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s49;;s27s75;s75;s29s75s76s77;s77;s31s77s79;s75s76s78;s27s29s35s81;s80;s29s31s35s78s81s82s83;s40s82;s33s37s39s40s44s85;s40s42s82s84s85;s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s86;s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.289">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.0316"
                           xFract="0.95720747"
                           y3="0.34381"
                           yFract="0.04333491"
                           z3="0.19973"
                           zFract="0.00688693"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.46344"
                           xFract="0.01025543"
                           y3="2.91538"
                           yFract="0.36746384"
                           z3="11.00747"
                           zFract="0.3795509"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.87387"
                           xFract="0.009934"
                           y3="0.97175"
                           yFract="0.12248248"
                           z3="11.13209"
                           zFract="0.38384795"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.0778"
                           xFract="0.36810358"
                           y3="2.56844"
                           yFract="0.32373441"
                           z3="11.69751"
                           zFract="0.40334432"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.38958"
                           xFract="0.35390721"
                           y3="0.64159"
                           yFract="0.08086806"
                           z3="11.81176"
                           zFract="0.40728379"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.45804"
                           xFract="0.70556023"
                           y3="2.13699"
                           yFract="0.26935307"
                           z3="12.56263"
                           zFract="0.4331747"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.87747"
                           xFract="0.69916984"
                           y3="0.26457"
                           yFract="0.03334725"
                           z3="12.53437"
                           zFract="0.43220026"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.65165"
                           xFract="0.02398897"
                           y3="7.90867"
                           yFract="0.99683411"
                           z3="13.24951"
                           zFract="0.45685916"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33253"
                           xFract="0.38122764"
                           y3="1.52552"
                           yFract="0.19228143"
                           z3="14.11553"
                           zFract="0.48672057"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.96748"
                           xFract="0.38556823"
                           y3="3.48487"
                           yFract="0.43924418"
                           z3="13.90703"
                           zFract="0.47953124"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.78422"
                           xFract="0.70497261"
                           y3="1.31756"
                           yFract="0.16606948"
                           z3="14.7749"
                           zFract="0.50945645"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.34856"
                           xFract="0.69143632"
                           y3="3.36772"
                           yFract="0.42447822"
                           z3="14.81627"
                           zFract="0.51088294"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.0307"
                           xFract="0.043683"
                           y3="0.82913"
                           yFract="0.1045062"
                           z3="15.74347"
                           zFract="0.54285392"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.71161"
                           xFract="0.04047806"
                           y3="2.9196"
                           yFract="0.36799574"
                           z3="15.56482"
                           zFract="0.53669385"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.45612"
                           xFract="0.37323462"
                           y3="0.53141"
                           yFract="0.06698062"
                           z3="16.31296"
                           zFract="0.56249062"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.20691"
                           xFract="0.37147718"
                           y3="2.69311"
                           yFract="0.33944821"
                           z3="16.18749"
                           zFract="0.55816427"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.82148"
                           xFract="0.03194825"
                           y3="1.91401"
                           yFract="0.24124795"
                           z3="13.25034"
                           zFract="0.45688778"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.76303"
                           xFract="0.9827287"
                           y3="2.21127"
                           yFract="0.27871556"
                           z3="28.99096"
                           zFract="0.99964342"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.59992"
                           xFract="0.29683813"
                           y3="3.91466"
                           yFract="0.49341629"
                           z3="0.63957"
                           zFract="0.02205315"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.99256"
                           xFract="0.30545586"
                           y3="1.86059"
                           yFract="0.23451472"
                           z3="0.42403"
                           zFract="0.01462107"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.02679"
                           xFract="0.63510043"
                           y3="3.53233"
                           yFract="0.44522619"
                           z3="1.3775"
                           zFract="0.04749787"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.35524"
                           xFract="0.63031762"
                           y3="1.53254"
                           yFract="0.19316625"
                           z3="1.39098"
                           zFract="0.04796268"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.5650"
                           xFract="0.9871673"
                           y3="3.14946"
                           yFract="0.39696803"
                           z3="2.15923"
                           zFract="0.07445287"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.00724"
                           xFract="0.99168786"
                           y3="1.19677"
                           yFract="0.15084473"
                           z3="2.21976"
                           zFract="0.07654001"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.8523"
                           xFract="0.32405098"
                           y3="2.72914"
                           yFract="0.34398955"
                           z3="2.88349"
                           zFract="0.09942623"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.28321"
                           xFract="0.33761677"
                           y3="0.67287"
                           yFract="0.08481069"
                           z3="2.71908"
                           zFract="0.09375717"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.40269"
                           xFract="0.66202092"
                           y3="2.50099"
                           yFract="0.31523279"
                           z3="3.68536"
                           zFract="0.12707568"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.76471"
                           xFract="0.6654455"
                           y3="0.46092"
                           yFract="0.05809583"
                           z3="3.67893"
                           zFract="0.12685396"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.82066"
                           xFract="0.02078846"
                           y3="2.02368"
                           yFract="0.25507111"
                           z3="4.38374"
                           zFract="0.15115667"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="0.07605"
                           xFract="0.00817283"
                           y3="0.01209"
                           yFract="0.00152386"
                           z3="4.46217"
                           zFract="0.15386103"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.15127"
                           xFract="0.34574121"
                           y3="1.65545"
                           yFract="0.20865822"
                           z3="5.10254"
                           zFract="0.17594176"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.70583"
                           xFract="0.33161322"
                           y3="3.6995"
                           yFract="0.46629683"
                           z3="5.19834"
                           zFract="0.17924506"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.56251"
                           xFract="0.67095121"
                           y3="1.38342"
                           yFract="0.17437069"
                           z3="5.8607"
                           zFract="0.20208404"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.12628"
                           xFract="0.66206459"
                           y3="3.38677"
                           yFract="0.42687934"
                           z3="5.90137"
                           zFract="0.20348639"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85294"
                           xFract="0.67967217"
                           y3="0.42789"
                           yFract="0.05393263"
                           z3="16.77194"
                           zFract="0.57831681"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45539"
                           xFract="0.6788486"
                           y3="2.39865"
                           yFract="0.30233353"
                           z3="17.01249"
                           zFract="0.58661126"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="11.24951"
                           xFract="0.95777001"
                           y3="4.27935"
                           yFract="0.53938298"
                           z3="28.98096"
                           zFract="0.99929861"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.79252"
                           xFract="0.01314068"
                           y3="6.96404"
                           yFract="0.87776991"
                           z3="10.9850"
                           zFract="0.37877611"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.07239"
                           xFract="0.99708117"
                           y3="4.89731"
                           yFract="0.61727264"
                           z3="11.1313"
                           zFract="0.38382071"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.25765"
                           xFract="0.35364642"
                           y3="6.60632"
                           yFract="0.83268174"
                           z3="11.93843"
                           zFract="0.41165153"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.53156"
                           xFract="0.33185306"
                           y3="4.70843"
                           yFract="0.5934656"
                           z3="11.77569"
                           zFract="0.40604006"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.82599"
                           xFract="0.7004156"
                           y3="6.31289"
                           yFract="0.79569688"
                           z3="12.5821"
                           zFract="0.43384605"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="9.09825"
                           xFract="0.69853799"
                           y3="4.21547"
                           yFract="0.53133134"
                           z3="12.42573"
                           zFract="0.42845422"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="3.55559"
                           xFract="0.06472879"
                           y3="3.71276"
                           yFract="0.46796817"
                           z3="13.25704"
                           zFract="0.4571188"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="7.54724"
                           xFract="0.36606511"
                           y3="5.61309"
                           yFract="0.70749185"
                           z3="13.85421"
                           zFract="0.47770994"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="9.08558"
                           xFract="0.36455199"
                           y3="7.51217"
                           yFract="0.94685797"
                           z3="14.08536"
                           zFract="0.48568028"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="9.91826"
                           xFract="0.70840194"
                           y3="5.12195"
                           yFract="0.64558699"
                           z3="14.63837"
                           zFract="0.50474873"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="11.56213"
                           xFract="0.69524316"
                           y3="7.26577"
                           yFract="0.91580093"
                           z3="14.74211"
                           zFract="0.50832581"/>
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                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5;s3s6s7s8;s4s5s8;s3s6s7;s5s8s9s10;;s9s12;s8s10s14;s10s12s14s15;s15s16;;s14s18;s14s18s19;s14s15s16s19;s6s7s9s14s19;s7s11;s2s4s5;s3s5s24;;;s27;s27;s1s27s28s29;s29;s1s29s31;s27s30;s28s33;s29s32s33;s30s33s34s35;s34;s37;s33s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s37s38;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s26;;s2s4s50;s50;s4s50s51s52;s13s51;s52s53;s13s50s53s54;s2s4s8s15s51s54s56;s52s55s56;s2s51s54;s4s10s17s53s56;s6s8s14s15s19s22;s13s15s17s56s57s60;s13s56s58s62;s17s58s60s62s63;s58s63;s15s19s21s61;s13s62s66;s15s17s21s48s62s66s67;s62s63s64s67s68;s13s15s54s57s61s62s66s67;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s49;;s27s75;s75;s29s75s76s77;s77;s31s77s79;s75s76s78;s27s29s35s81;s80;s29s31s35s78s81s82s83;s40s82;s33s37s39s40s44s85;s40s42s82s84s85;s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s86;s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.290">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.03165"
                           xFract="0.95652394"
                           y3="0.35065"
                           yFract="0.04419705"
                           z3="0.18905"
                           zFract="0.00651867"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.45772"
                           xFract="0.01040411"
                           y3="2.9069"
                           yFract="0.36639499"
                           z3="11.00683"
                           zFract="0.37952883"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.87346"
                           xFract="0.01017881"
                           y3="0.96882"
                           yFract="0.12211318"
                           z3="11.13177"
                           zFract="0.38383692"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.08051"
                           xFract="0.36879118"
                           y3="2.56494"
                           yFract="0.32329326"
                           z3="11.69876"
                           zFract="0.40338742"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.38941"
                           xFract="0.35415746"
                           y3="0.6389"
                           yFract="0.080529"
                           z3="11.80399"
                           zFract="0.40701588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.45635"
                           xFract="0.70555118"
                           y3="2.13501"
                           yFract="0.2691035"
                           z3="12.56824"
                           zFract="0.43336814"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.87355"
                           xFract="0.69842659"
                           y3="0.26714"
                           yFract="0.03367118"
                           z3="12.52884"
                           zFract="0.43200958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.65648"
                           xFract="0.02406313"
                           y3="7.91385"
                           yFract="0.99748701"
                           z3="13.2579"
                           zFract="0.45714845"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32243"
                           xFract="0.3803756"
                           y3="1.5216"
                           yFract="0.19178734"
                           z3="14.11221"
                           zFract="0.4866061"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.96929"
                           xFract="0.38549127"
                           y3="3.48785"
                           yFract="0.43961979"
                           z3="13.90792"
                           zFract="0.47956193"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.79754"
                           xFract="0.70688177"
                           y3="1.31494"
                           yFract="0.16573925"
                           z3="14.76799"
                           zFract="0.50921819"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.35473"
                           xFract="0.69234551"
                           y3="3.36626"
                           yFract="0.4242942"
                           z3="14.82329"
                           zFract="0.511125"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.02452"
                           xFract="0.04345925"
                           y3="0.82378"
                           yFract="0.10383187"
                           z3="15.75462"
                           zFract="0.54323838"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.71069"
                           xFract="0.04089786"
                           y3="2.91431"
                           yFract="0.36732897"
                           z3="15.57618"
                           zFract="0.53708556"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.4583"
                           xFract="0.37324369"
                           y3="0.53399"
                           yFract="0.06730581"
                           z3="16.3228"
                           zFract="0.56282992"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.21086"
                           xFract="0.37216969"
                           y3="2.69108"
                           yFract="0.33919235"
                           z3="16.19852"
                           zFract="0.55854459"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.82099"
                           xFract="0.03202185"
                           y3="1.91268"
                           yFract="0.24108032"
                           z3="13.24073"
                           zFract="0.45655641"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.76029"
                           xFract="0.98138299"
                           y3="2.22126"
                           yFract="0.27997473"
                           z3="28.98147"
                           zFract="0.99931619"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.59875"
                           xFract="0.29675414"
                           y3="3.91406"
                           yFract="0.49334066"
                           z3="0.6454"
                           zFract="0.02225417"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.99628"
                           xFract="0.30593342"
                           y3="1.86041"
                           yFract="0.23449204"
                           z3="0.41668"
                           zFract="0.01436763"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.02392"
                           xFract="0.63479944"
                           y3="3.5318"
                           yFract="0.44515939"
                           z3="1.37979"
                           zFract="0.04757683"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.35138"
                           xFract="0.62979353"
                           y3="1.53301"
                           yFract="0.19322549"
                           z3="1.39709"
                           zFract="0.04817336"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.57174"
                           xFract="0.98878215"
                           y3="3.1417"
                           yFract="0.39598993"
                           z3="2.15522"
                           zFract="0.0743146"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.00495"
                           xFract="0.9918094"
                           y3="1.19276"
                           yFract="0.15033929"
                           z3="2.22415"
                           zFract="0.07669139"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.8473"
                           xFract="0.32251792"
                           y3="2.73822"
                           yFract="0.34513402"
                           z3="2.88182"
                           zFract="0.09936864"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.28097"
                           xFract="0.3376981"
                           y3="0.66932"
                           yFract="0.08436324"
                           z3="2.72388"
                           zFract="0.09392268"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.40939"
                           xFract="0.66216166"
                           y3="2.5078"
                           yFract="0.31609115"
                           z3="3.69172"
                           zFract="0.12729498"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.76695"
                           xFract="0.6652714"
                           y3="0.46539"
                           yFract="0.05865925"
                           z3="3.68787"
                           zFract="0.12716223"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.82541"
                           xFract="0.02267583"
                           y3="2.01078"
                           yFract="0.25344515"
                           z3="4.37944"
                           zFract="0.1510084"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="0.07503"
                           xFract="0.00836449"
                           y3="0.00894"
                           yFract="0.00112683"
                           z3="4.47142"
                           zFract="0.15417998"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.15313"
                           xFract="0.34534877"
                           y3="1.66162"
                           yFract="0.20943591"
                           z3="5.09513"
                           zFract="0.17568625"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.70228"
                           xFract="0.33073517"
                           y3="3.70386"
                           yFract="0.46684638"
                           z3="5.19526"
                           zFract="0.17913886"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.5626"
                           xFract="0.67122853"
                           y3="1.38078"
                           yFract="0.17403794"
                           z3="5.86448"
                           zFract="0.20221437"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.1297"
                           xFract="0.66245569"
                           y3="3.38708"
                           yFract="0.42691842"
                           z3="5.90843"
                           zFract="0.20372982"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84886"
                           xFract="0.67948694"
                           y3="0.42473"
                           yFract="0.05353433"
                           z3="16.77351"
                           zFract="0.57837094"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.44816"
                           xFract="0.67743944"
                           y3="2.40377"
                           yFract="0.30297887"
                           z3="17.01603"
                           zFract="0.58673333"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="11.24462"
                           xFract="0.95676075"
                           y3="4.28337"
                           yFract="0.53988968"
                           z3="28.98025"
                           zFract="0.99927413"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.78768"
                           xFract="0.01318123"
                           y3="6.95771"
                           yFract="0.87697206"
                           z3="10.98997"
                           zFract="0.37894748"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.0777"
                           xFract="0.99646038"
                           y3="4.90997"
                           yFract="0.61886835"
                           z3="11.13447"
                           zFract="0.38393001"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.26016"
                           xFract="0.35390296"
                           y3="6.60685"
                           yFract="0.83274854"
                           z3="11.94646"
                           zFract="0.41192841"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="6.53712"
                           xFract="0.33223417"
                           y3="4.71146"
                           yFract="0.59384751"
                           z3="11.78352"
                           zFract="0.40631004"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.83496"
                           xFract="0.70207594"
                           y3="6.30741"
                           yFract="0.79500616"
                           z3="12.58263"
                           zFract="0.43386433"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="9.10224"
                           xFract="0.69914469"
                           y3="4.21434"
                           yFract="0.53118892"
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                     <bond atomRefs2="a63 a65" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a64 a69" order="S"/>
                     <bond atomRefs2="a64 a95" order="S"/>
                     <bond atomRefs2="a64 a96" order="S"/>
                     <bond atomRefs2="a65 a96" order="S"/>
                     <bond atomRefs2="a66 a67" order="S"/>
                     <bond atomRefs2="a66 a68" order="S"/>
                     <bond atomRefs2="a66 a70" order="S"/>
                     <bond atomRefs2="a67 a69" order="S"/>
                     <bond atomRefs2="a67 a70" order="S"/>
                     <bond atomRefs2="a67 a68" order="S"/>
                     <bond atomRefs2="a68 a95" order="S"/>
                     <bond atomRefs2="a68 a69" order="S"/>
                     <bond atomRefs2="a69 a96" order="S"/>
                     <bond atomRefs2="a69 a95" order="S"/>
                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5;s3s6s7s8;s4s5s8;s3s6s7;s5s8s9s10;;s9s12;s8s10s14;s10s12s14s15;s15s16;;s14;s14s18s19;s14s15s16s19;s6s7s9s14;s7s11;s2s4s5;s3s5s24;;;s27;s27;s1s27s28s29;;s1s29s31;s27s30;s33;s29s32;s30s33s34s35;s34;s37;s33s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s38;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s26;;s2s4s50;s50;s4s50s51s52;s13s51;s52s53;s13s50s53s54;s2s4s8s15s51s54s56;s52s55s56;s2s51s54;s4s10s17s53s56;s6s8s14s15s19s22;s13s15s17s56s57s60;s13s56s58s62;s17s58s60s62s63;s58s63;s15s19s21s61;s13s62s66;s15s17s21s48s62s66s67;s62s63s64s67s68;s13s15s54s57s61s62s66s67;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s49;;s27s75;s75;s29s75s76s77;s77;s31s77s79;s75s76s78;s27s29s35s81;s80;s29s31s35s78s81s82s83;s40s82;s33s37s39s40s44s85;s40s42s82s84s85;s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s85s86;s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.291">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.03182"
                           xFract="0.95579573"
                           y3="0.35808"
                           yFract="0.04513355"
                           z3="0.17693"
                           zFract="0.00610076"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.45237"
                           xFract="0.01060049"
                           y3="2.8984"
                           yFract="0.36532362"
                           z3="11.00648"
                           zFract="0.37951676"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.87342"
                           xFract="0.01048646"
                           y3="0.96572"
                           yFract="0.12172244"
                           z3="11.13048"
                           zFract="0.38379243"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.08235"
                           xFract="0.36932192"
                           y3="2.56193"
                           yFract="0.32291387"
                           z3="11.70116"
                           zFract="0.40347017"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.38912"
                           xFract="0.35438885"
                           y3="0.63625"
                           yFract="0.08019499"
                           z3="11.79661"
                           zFract="0.4067614"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.45483"
                           xFract="0.7054159"
                           y3="2.13449"
                           yFract="0.26903796"
                           z3="12.57363"
                           zFract="0.43355399"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.86941"
                           xFract="0.69764004"
                           y3="0.26987"
                           yFract="0.03401528"
                           z3="12.52353"
                           zFract="0.43182649"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.66146"
                           xFract="0.02419918"
                           y3="7.9186"
                           yFract="0.99808571"
                           z3="13.26713"
                           zFract="0.45746671"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31179"
                           xFract="0.37942561"
                           y3="1.51799"
                           yFract="0.19133232"
                           z3="14.10851"
                           zFract="0.48647852"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.97083"
                           xFract="0.38530434"
                           y3="3.49159"
                           yFract="0.44009119"
                           z3="13.90912"
                           zFract="0.47960331"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.81123"
                           xFract="0.70886285"
                           y3="1.31206"
                           yFract="0.16537625"
                           z3="14.76121"
                           zFract="0.5089844"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.36076"
                           xFract="0.69339169"
                           y3="3.36327"
                           yFract="0.42391733"
                           z3="14.82969"
                           zFract="0.51134568"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.01839"
                           xFract="0.04315698"
                           y3="0.81927"
                           yFract="0.10326342"
                           z3="15.76552"
                           zFract="0.54361423"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.70987"
                           xFract="0.04139253"
                           y3="2.9084"
                           yFract="0.36658405"
                           z3="15.58745"
                           zFract="0.53747416"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.46047"
                           xFract="0.37321018"
                           y3="0.53698"
                           yFract="0.06768268"
                           z3="16.33247"
                           zFract="0.56316335"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.21393"
                           xFract="0.37274848"
                           y3="2.6891"
                           yFract="0.33894278"
                           z3="16.2095"
                           zFract="0.5589232"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.82039"
                           xFract="0.03207379"
                           y3="1.91143"
                           yFract="0.24092276"
                           z3="13.2320"
                           zFract="0.45625539"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.75692"
                           xFract="0.97991611"
                           y3="2.23168"
                           yFract="0.2812881"
                           z3="28.97212"
                           zFract="0.9989938"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.59769"
                           xFract="0.29669482"
                           y3="3.91335"
                           yFract="0.49325117"
                           z3="0.65145"
                           zFract="0.02246279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.00053"
                           xFract="0.3064603"
                           y3="1.86039"
                           yFract="0.23448952"
                           z3="0.4100"
                           zFract="0.0141373"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.02116"
                           xFract="0.6345685"
                           y3="3.53071"
                           yFract="0.445022"
                           z3="1.38168"
                           zFract="0.047642"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34753"
                           xFract="0.62923034"
                           y3="1.53388"
                           yFract="0.19333515"
                           z3="1.40339"
                           zFract="0.04839059"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.57845"
                           xFract="0.99037816"
                           y3="3.13409"
                           yFract="0.39503074"
                           z3="2.15079"
                           zFract="0.07416184"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.00191"
                           xFract="0.99181109"
                           y3="1.18902"
                           yFract="0.14986789"
                           z3="2.22851"
                           zFract="0.07684172"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.84254"
                           xFract="0.32097013"
                           y3="2.74774"
                           yFract="0.34633395"
                           z3="2.88019"
                           zFract="0.09931244"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.27895"
                           xFract="0.33773904"
                           y3="0.66644"
                           yFract="0.08400023"
                           z3="2.72953"
                           zFract="0.0941175"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.4159"
                           xFract="0.66231221"
                           y3="2.51428"
                           yFract="0.31690791"
                           z3="3.69787"
                           zFract="0.12750704"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.76912"
                           xFract="0.66510983"
                           y3="0.46965"
                           yFract="0.05919619"
                           z3="3.69651"
                           zFract="0.12746014"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.8294"
                           xFract="0.02446532"
                           y3="1.99792"
                           yFract="0.25182424"
                           z3="4.37522"
                           zFract="0.15086289"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="0.07374"
                           xFract="0.00848348"
                           y3="0.00618"
                           yFract="0.00077895"
                           z3="4.48003"
                           zFract="0.15447686"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.15472"
                           xFract="0.34492197"
                           y3="1.6678"
                           yFract="0.21021486"
                           z3="5.08805"
                           zFract="0.17544213"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.69858"
                           xFract="0.32985876"
                           y3="3.70802"
                           yFract="0.46737072"
                           z3="5.19168"
                           zFract="0.17901542"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.56235"
                           xFract="0.671481"
                           y3="1.37797"
                           yFract="0.17368375"
                           z3="5.86859"
                           zFract="0.20235609"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.13336"
                           xFract="0.66293895"
                           y3="3.38677"
                           yFract="0.42687934"
                           z3="5.91543"
                           zFract="0.20397119"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84509"
                           xFract="0.67939142"
                           y3="0.42106"
                           yFract="0.05307175"
                           z3="16.7757"
                           zFract="0.57844646"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.44141"
                           xFract="0.67609965"
                           y3="2.40879"
                           yFract="0.30361161"
                           z3="17.01907"
                           zFract="0.58683815"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="11.24012"
                           xFract="0.95582991"
                           y3="4.28709"
                           yFract="0.54035856"
                           z3="28.97962"
                           zFract="0.9992524"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="5.78226"
                           xFract="0.01317638"
                           y3="6.95112"
                           yFract="0.87614144"
                           z3="10.99569"
                           zFract="0.37914471"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="12.08411"
                           xFract="0.99597542"
                           y3="4.92263"
                           yFract="0.62046406"
                           z3="11.13705"
                           zFract="0.38401898"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="8.26321"
                           xFract="0.35418484"
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                     <bond atomRefs2="a64 a69" order="S"/>
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                     <bond atomRefs2="a65 a96" order="S"/>
                     <bond atomRefs2="a66 a67" order="S"/>
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                     <bond atomRefs2="a67 a70" order="S"/>
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                     <bond atomRefs2="a71 a91" order="S"/>
                     <bond atomRefs2="a72 a89" order="S"/>
                     <bond atomRefs2="a72 a73" order="S"/>
                     <bond atomRefs2="a72 a94" order="S"/>
                     <bond atomRefs2="a72 a90" order="S"/>
                     <bond atomRefs2="a73 a93" order="S"/>
                     <bond atomRefs2="a73 a94" order="S"/>
                     <bond atomRefs2="a73 a89" order="S"/>
                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5;s3s6s7s8;s4s5s8;s3s6s7;s5s8s9s10;;s9s12;s8s10s14;s10s12s14s15;s15s16;;s14;s14s18s19;s14s15s16s19;s6s7s9s14;s7s11;s2s4s5;s3s5s24;;;s27;s27;s1s27s28s29;;s1s29s31;s27s30;s33;s29s32;s30s33s34s35;s34;s37;s33s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s38;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s26;;s2s4s50;s50;s4s50s51s52;s13s51;s52s53;s13s50s53s54;s2s4s8s15s51s54s56;s52s55s56;s2s51s54;s4s10s17s53s56s57;s6s8s14s15s19s22;s13s15s17s56s57s60;s13s56s58s62;s17s58s60s62s63;s58s63s64;s15s19s21s61;s13s62s66;s15s17s21s48s62s66s67;s62s63s64s67s68;s13s15s54s57s62s66s67;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s49;;s27s75;s75;s29s75s76s77;s77;s31s77s79;s75s76s78;s27s29s35s81;s80;s29s31s35s78s81s82s83;s40s82;s33s37s39s40s44s85;s40s42s82s84s85;s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s85s86;s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.292">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.03207"
                           xFract="0.95502296"
                           y3="0.36605"
                           yFract="0.04613811"
                           z3="0.16352"
                           zFract="0.00563837"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.44746"
                           xFract="0.01084013"
                           y3="2.89001"
                           yFract="0.36426612"
                           z3="11.00643"
                           zFract="0.37951504"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.87369"
                           xFract="0.01085457"
                           y3="0.9624"
                           yFract="0.12130398"
                           z3="11.12822"
                           zFract="0.38371451"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.08328"
                           xFract="0.36968685"
                           y3="2.55945"
                           yFract="0.32260128"
                           z3="11.7047"
                           zFract="0.40359224"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.3887"
                           xFract="0.35460218"
                           y3="0.63362"
                           yFract="0.07986349"
                           z3="11.78969"
                           zFract="0.40652279"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.4535"
                           xFract="0.70515384"
                           y3="2.13546"
                           yFract="0.26916022"
                           z3="12.57871"
                           zFract="0.43372916"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.86506"
                           xFract="0.69681343"
                           y3="0.27274"
                           yFract="0.03437702"
                           z3="12.51851"
                           zFract="0.43165339"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.66663"
                           xFract="0.02440811"
                           y3="7.92286"
                           yFract="0.99862266"
                           z3="13.27717"
                           zFract="0.45781291"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3007"
                           xFract="0.37839685"
                           y3="1.51461"
                           yFract="0.1909063"
                           z3="14.10449"
                           zFract="0.4863399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.9721"
                           xFract="0.38501246"
                           y3="3.49604"
                           yFract="0.44065208"
                           z3="13.91068"
                           zFract="0.4796571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.82513"
                           xFract="0.71089809"
                           y3="1.3089"
                           yFract="0.16497795"
                           z3="14.75471"
                           zFract="0.50876028"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.36665"
                           xFract="0.69457687"
                           y3="3.35873"
                           yFract="0.42334509"
                           z3="14.83546"
                           zFract="0.51154463"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.01232"
                           xFract="0.04277641"
                           y3="0.81561"
                           yFract="0.1028021"
                           z3="15.77619"
                           zFract="0.54398214"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.7092"
                           xFract="0.04196521"
                           y3="2.9019"
                           yFract="0.36576477"
                           z3="15.5986"
                           zFract="0.53785862"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.4626"
                           xFract="0.3731314"
                           y3="0.54037"
                           yFract="0.06810997"
                           z3="16.34196"
                           zFract="0.56349058"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.21606"
                           xFract="0.37320412"
                           y3="2.68719"
                           yFract="0.33870204"
                           z3="16.22035"
                           zFract="0.55929732"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.81971"
                           xFract="0.0321088"
                           y3="1.91025"
                           yFract="0.24077403"
                           z3="13.2242"
                           zFract="0.45598644"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.75296"
                           xFract="0.97833704"
                           y3="2.24249"
                           yFract="0.28265062"
                           z3="28.96295"
                           zFract="0.9986776"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.59674"
                           xFract="0.29665918"
                           y3="3.91254"
                           yFract="0.49314908"
                           z3="0.65767"
                           zFract="0.02267726"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.00525"
                           xFract="0.30702808"
                           y3="1.86054"
                           yFract="0.23450842"
                           z3="0.40401"
                           zFract="0.01393075"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.01855"
                           xFract="0.63441154"
                           y3="3.52907"
                           yFract="0.44481529"
                           z3="1.38315"
                           zFract="0.04769269"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34371"
                           xFract="0.62863557"
                           y3="1.5351"
                           yFract="0.19348892"
                           z3="1.40988"
                           zFract="0.04861437"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.58504"
                           xFract="0.99194221"
                           y3="3.12665"
                           yFract="0.39409298"
                           z3="2.14595"
                           zFract="0.07399496"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.9981"
                           xFract="0.99169248"
                           y3="1.18553"
                           yFract="0.149428"
                           z3="2.23278"
                           zFract="0.07698896"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.83809"
                           xFract="0.3194213"
                           y3="2.75765"
                           yFract="0.34758304"
                           z3="2.8786"
                           zFract="0.09925762"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.27715"
                           xFract="0.33773555"
                           y3="0.66427"
                           yFract="0.08372672"
                           z3="2.73606"
                           zFract="0.09434266"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.42221"
                           xFract="0.66247538"
                           y3="2.52039"
                           yFract="0.31767803"
                           z3="3.70384"
                           zFract="0.12771289"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.77125"
                           xFract="0.66496652"
                           y3="0.47368"
                           yFract="0.05970414"
                           z3="3.70481"
                           zFract="0.12774634"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.83261"
                           xFract="0.02614738"
                           y3="1.98517"
                           yFract="0.25021719"
                           z3="4.37111"
                           zFract="0.15072117"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="0.07214"
                           xFract="0.00852688"
                           y3="0.00379"
                           yFract="0.0004777"
                           z3="4.48794"
                           zFract="0.15474961"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.15604"
                           xFract="0.34446283"
                           y3="1.67397"
                           yFract="0.21099254"
                           z3="5.08134"
                           zFract="0.17521076"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.69478"
                           xFract="0.32899622"
                           y3="3.71192"
                           yFract="0.46786229"
                           z3="5.18762"
                           zFract="0.17887542"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.56176"
                           xFract="0.6717056"
                           y3="1.37502"
                           yFract="0.17331193"
                           z3="5.87307"
                           zFract="0.20251057"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.13723"
                           xFract="0.66351368"
                           y3="3.38581"
                           yFract="0.42675834"
                           z3="5.92235"
                           zFract="0.2042098"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84171"
                           xFract="0.67939045"
                           y3="0.41693"
                           yFract="0.05255119"
                           z3="16.77849"
                           zFract="0.57854266"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.4352"
                           xFract="0.67483966"
                           y3="2.41368"
                           yFract="0.30422796"
                           z3="17.02164"
                           zFract="0.58692677"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="11.23602"
                           xFract="0.95497772"
                           y3="4.29052"
                           yFract="0.54079089"
                           z3="28.97907"
                           zFract="0.99923344"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a75 a81" order="S"/>
                     <bond atomRefs2="a75 a77" order="S"/>
                     <bond atomRefs2="a75 a78" order="S"/>
                     <bond atomRefs2="a75 a76" order="S"/>
                     <bond atomRefs2="a76 a81" order="S"/>
                     <bond atomRefs2="a76 a78" order="S"/>
                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
                     <bond atomRefs2="a78 a81" order="S"/>
                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
                     <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/rA:96CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s6;s2s3s5;s3s6s7s8;s4s5s8;s3s6s7;s5s8s9s10;;s9s12;s8s10s14;s10s12s14s15;s15s16;;s14;s14s18s19;s14s15s16s19;s6s7s9s14;s7s11;s2s4s5;s3s5s24;;;s27;s27;s1s27s28s29;;s1s29s31;s27s30;s33;s29s32;s30s33s34s35;s34;s37;s33s36s37;s33s35s39;s24s25s35s36s39s40;s24s35s40s41;s11s23s38;s11s37s39s43;s3s11s25s39s43s44;s2s3s24s25s39s40s41s44s45;s16s20s21;s16s17s21s47;s26;;s2s4s50;s50;s4s50s51s52;s13s51;s52s53;s13s50s53s54;s2s4s8s15s51s54s56;s52s55s56;s2s51s54;s4s10s17s53s56s57;s6s8s14s15s19s22;s13s15s17s56s57s60;s13s56s58s62;s17s58s60s62s63;s58s63s64;s15s19s21s61;s13s62s66;s15s17s21s48s62s66s67;s62s63s64s67s68;s13s15s54s57s62s66s67;s2s3s6s11s44s46s59;s50s52s53;s4s24s42s51s53s72;s49;;s27s75;s75;s29s75s76s77;s77;s31s77s79;s75s76s78;s27s29s35s81;s80;s29s31s35s78s81s82s83;s40s82;s33s37s39s40s44s85;s40s42s82s84s85;s81s83s87;s42s72s73s83s84s87s88;s72s83s88s89;s40s44s46s59s71s85s86;s59s85s87s91;s2s24s40s42s46s51s59s73s87s91s92;s50s51s72s73s87s88s89s92s93;s17s48s64s68s69;s64s65s69s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.293">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.03236"
                           xFract="0.95420369"
                           y3="0.37453"
                           yFract="0.04720696"
                           z3="0.14897"
                           zFract="0.00513667"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.44307"
                           xFract="0.01112381"
                           y3="2.88182"
                           yFract="0.36323383"
                           z3="11.00667"
                           zFract="0.37952332"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.87419"
                           xFract="0.01127529"
                           y3="0.95884"
                           yFract="0.12085527"
                           z3="11.12503"
                           zFract="0.38360451"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.08326"
                           xFract="0.36987394"
                           y3="2.55757"
                           yFract="0.32236432"
                           z3="11.70938"
                           zFract="0.40375361"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.38814"
                           xFract="0.35479822"
                           y3="0.63099"
                           yFract="0.079532"
                           z3="11.78328"
                           zFract="0.40630177"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.45241"
                           xFract="0.70477117"
                           y3="2.13792"
                           yFract="0.26947029"
                           z3="12.58339"
                           zFract="0.43389053"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.86052"
                           xFract="0.69595429"
                           y3="0.2757"
                           yFract="0.03475011"
                           z3="12.51385"
                           zFract="0.43149271"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.67199"
                           xFract="0.02469595"
                           y3="7.92657"
                           yFract="0.99909028"
                           z3="13.28796"
                           zFract="0.45818496"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.28924"
                           xFract="0.37730122"
                           y3="1.51144"
                           yFract="0.19050674"
                           z3="14.1002"
                           zFract="0.48619198"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.97308"
                           xFract="0.38461722"
                           y3="3.50116"
                           yFract="0.44129742"
                           z3="13.9127"
                           zFract="0.47972675"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.83908"
                           xFract="0.71296773"
                           y3="1.30546"
                           yFract="0.16454436"
                           z3="14.74862"
                           zFract="0.50855028"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.37238"
                           xFract="0.69589758"
                           y3="3.35265"
                           yFract="0.42257875"
                           z3="14.84062"
                           zFract="0.51172256"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.00633"
                           xFract="0.04232001"
                           y3="0.8128"
                           yFract="0.10244792"
                           z3="15.78666"
                           zFract="0.54434316"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.70868"
                           xFract="0.04261187"
                           y3="2.89485"
                           yFract="0.36487617"
                           z3="15.60961"
                           zFract="0.53823826"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.46466"
                           xFract="0.37300263"
                           y3="0.54417"
                           yFract="0.06858893"
                           z3="16.35124"
                           zFract="0.56381056"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.21719"
                           xFract="0.3735282"
                           y3="2.68536"
                           yFract="0.33847138"
                           z3="16.23098"
                           zFract="0.55966385"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.81898"
                           xFract="0.03213057"
                           y3="1.90914"
                           yFract="0.24063412"
                           z3="13.2174"
                           zFract="0.45575196"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.74844"
                           xFract="0.97665554"
                           y3="2.25363"
                           yFract="0.28405475"
                           z3="28.95398"
                           zFract="0.99836831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.59593"
                           xFract="0.2966499"
                           y3="3.91164"
                           yFract="0.49303564"
                           z3="0.66401"
                           zFract="0.02289587"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.01039"
                           xFract="0.30762957"
                           y3="1.86087"
                           yFract="0.23455002"
                           z3="0.39867"
                           zFract="0.01374662"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.01616"
                           xFract="0.63433822"
                           y3="3.52687"
                           yFract="0.44453799"
                           z3="1.38421"
                           zFract="0.04772924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33996"
                           xFract="0.62801818"
                           y3="1.53663"
                           yFract="0.19368177"
                           z3="1.41654"
                           zFract="0.04884402"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.59143"
                           xFract="0.99346039"
                           y3="3.11942"
                           yFract="0.39318169"
                           z3="2.14072"
                           zFract="0.07381462"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.99348"
                           xFract="0.99144964"
                           y3="1.18228"
                           yFract="0.14901836"
                           z3="2.23686"
                           zFract="0.07712964"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.83401"
                           xFract="0.31788388"
                           y3="2.7679"
                           yFract="0.34887498"
                           z3="2.87702"
                           zFract="0.09920313"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.27559"
                           xFract="0.3376881"
                           y3="0.66283"
                           yFract="0.08354522"
                           z3="2.74345"
                           zFract="0.09459748"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.42829"
                           xFract="0.66265047"
                           y3="2.5261"
                           yFract="0.31839774"
                           z3="3.70964"
                           zFract="0.12791288"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.77333"
                           xFract="0.66484224"
                           y3="0.47746"
                           yFract="0.06018059"
                           z3="3.71275"
                           zFract="0.12802012"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.83499"
                           xFract="0.02770778"
                           y3="1.97261"
                           yFract="0.24863408"
                           z3="4.36714"
                           zFract="0.15058428"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="0.07019"
                           xFract="0.00848874"
                           y3="0.00178"
                           yFract="0.00022436"
                           z3="4.4951"
                           zFract="0.15499649"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.1571"
                           xFract="0.34397562"
                           y3="1.6801"
                           yFract="0.21176519"
                           z3="5.07507"
                           zFract="0.17499456"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.69095"
                           xFract="0.32815921"
                           y3="3.71553"
                           yFract="0.46831731"
                           z3="5.18313"
                           zFract="0.1787206"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.56081"
                           xFract="0.67189381"
                           y3="1.37199"
                           yFract="0.17293002"
                           z3="5.8779"
                           zFract="0.20267711"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.14125"
                           xFract="0.66417349"
                           y3="3.38419"
                           yFract="0.42655415"
                           z3="5.92916"
                           zFract="0.20444462"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="6.65268"
                           zFract="0.22939247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="7.39187"
                           zFract="0.25488063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.83879"
                           xFract="0.67949267"
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                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
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                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
                     <bond atomRefs2="a82 a85" order="S"/>
                     <bond atomRefs2="a82 a84" order="S"/>
                     <bond atomRefs2="a83 a89" order="S"/>
                     <bond atomRefs2="a83 a84" order="S"/>
                     <bond atomRefs2="a83 a88" order="S"/>
                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
                     <bond atomRefs2="a87 a93" order="S"/>
                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
                     <bond atomRefs2="a92 a94" order="S"/>
                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.294">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.03268"
                           xFract="0.95334377"
                           y3="0.38345"
                           yFract="0.04833127"
                           z3="0.13344"
                           zFract="0.00460117"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.43924"
                           xFract="0.0114464"
                           y3="2.87393"
                           yFract="0.36223934"
                           z3="11.00719"
                           zFract="0.37954125"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.87484"
                           xFract="0.01174176"
                           y3="0.95501"
                           yFract="0.12037252"
                           z3="11.12095"
                           zFract="0.38346383"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.08228"
                           xFract="0.36987896"
                           y3="2.55632"
                           yFract="0.32220676"
                           z3="11.7152"
                           zFract="0.40395429"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.38743"
                           xFract="0.35497573"
                           y3="0.62836"
                           yFract="0.07920051"
                           z3="11.77744"
                           zFract="0.4061004"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.4516"
                           xFract="0.70427184"
                           y3="2.14188"
                           yFract="0.26996942"
                           z3="12.58758"
                           zFract="0.43403501"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.85581"
                           xFract="0.69506709"
                           y3="0.27873"
                           yFract="0.03513202"
                           z3="12.50962"
                           zFract="0.43134685"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.67758"
                           xFract="0.02507472"
                           y3="7.92966"
                           yFract="0.99947975"
                           z3="13.29941"
                           zFract="0.45857977"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.27747"
                           xFract="0.37615219"
                           y3="1.50842"
                           yFract="0.19012609"
                           z3="14.09572"
                           zFract="0.4860375"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.97376"
                           xFract="0.38412442"
                           y3="3.50688"
                           yFract="0.44201839"
                           z3="13.91527"
                           zFract="0.47981537"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.8529"
                           xFract="0.71504855"
                           y3="1.30175"
                           yFract="0.16407674"
                           z3="14.74311"
                           zFract="0.50836029"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.37798"
                           xFract="0.69735551"
                           y3="3.34505"
                           yFract="0.42162082"
                           z3="14.84515"
                           zFract="0.51187876"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.00045"
                           xFract="0.04179149"
                           y3="0.81084"
                           yFract="0.10220087"
                           z3="15.79694"
                           zFract="0.54469763"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.70833"
                           xFract="0.04332894"
                           y3="2.88731"
                           yFract="0.3639258"
                           z3="15.62048"
                           zFract="0.53861307"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.46661"
                           xFract="0.37282096"
                           y3="0.54836"
                           yFract="0.06911705"
                           z3="16.36028"
                           zFract="0.56412227"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.21727"
                           xFract="0.37371555"
                           y3="2.6836"
                           yFract="0.33824954"
                           z3="16.24131"
                           zFract="0.56002004"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.81822"
                           xFract="0.03214058"
                           y3="1.90811"
                           yFract="0.2405043"
                           z3="13.21165"
                           zFract="0.4555537"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.74339"
                           xFract="0.97488035"
                           y3="2.26505"
                           yFract="0.28549416"
                           z3="28.94526"
                           zFract="0.99806763"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.59527"
                           xFract="0.29666822"
                           y3="3.91065"
                           yFract="0.49291086"
                           z3="0.67044"
                           zFract="0.02311758"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.0159"
                           xFract="0.3082576"
                           y3="1.86139"
                           yFract="0.23461556"
                           z3="0.3940"
                           zFract="0.0135856"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.01403"
                           xFract="0.63434944"
                           y3="3.52415"
                           yFract="0.44419516"
                           z3="1.38485"
                           zFract="0.04775131"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33634"
                           xFract="0.62739063"
                           y3="1.53842"
                           yFract="0.19390739"
                           z3="1.42339"
                           zFract="0.04908021"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.59755"
                           xFract="0.99492405"
                           y3="3.1124"
                           yFract="0.39229687"
                           z3="2.13512"
                           zFract="0.07362152"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.98802"
                           xFract="0.99108088"
                           y3="1.17925"
                           yFract="0.14863645"
                           z3="2.24068"
                           zFract="0.07726136"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.83036"
                           xFract="0.31637335"
                           y3="2.77841"
                           yFract="0.3501997"
                           z3="2.87548"
                           zFract="0.09915003"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.27428"
                           xFract="0.33759388"
                           y3="0.66216"
                           yFract="0.08346077"
                           z3="2.7517"
                           zFract="0.09488195"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.43413"
                           xFract="0.66283828"
                           y3="2.53139"
                           yFract="0.31906451"
                           z3="3.71528"
                           zFract="0.12810736"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.77536"
                           xFract="0.66474001"
                           y3="0.48096"
                           yFract="0.06062174"
                           z3="3.72029"
                           zFract="0.12828011"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.83651"
                           xFract="0.02913375"
                           y3="1.96033"
                           yFract="0.24708627"
                           z3="4.36335"
                           zFract="0.15045359"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="0.06783"
                           xFract="0.00836367"
                           y3="0.00013"
                           yFract="0.00001639"
                           z3="4.50145"
                           zFract="0.15521545"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.15789"
                           xFract="0.34346011"
                           y3="1.68618"
                           yFract="0.21253153"
                           z3="5.06928"
                           zFract="0.17479492"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.68716"
                           xFract="0.32736042"
                           y3="3.71881"
                           yFract="0.46873073"
                           z3="5.17825"
                           zFract="0.17855233"/>
                     <atom elementType="Cu"
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                           x3="6.55951"
                           xFract="0.67204282"
                           y3="1.36892"
                           yFract="0.17254306"
                           z3="5.8831"
                           zFract="0.20285642"/>
                     <atom elementType="Cu"
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                           x3="8.14538"
                           xFract="0.66491242"
                           y3="3.38192"
                           yFract="0.42626803"
                           z3="5.93582"
                           zFract="0.20467426"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="0.80974"
                           xFract="0.0000005"
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                     <bond atomRefs2="a77 a80" order="S"/>
                     <bond atomRefs2="a77 a79" order="S"/>
                     <bond atomRefs2="a77 a78" order="S"/>
                     <bond atomRefs2="a78 a84" order="S"/>
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                     <bond atomRefs2="a79 a80" order="S"/>
                     <bond atomRefs2="a80 a83" order="S"/>
                     <bond atomRefs2="a81 a88" order="S"/>
                     <bond atomRefs2="a81 a84" order="S"/>
                     <bond atomRefs2="a81 a82" order="S"/>
                     <bond atomRefs2="a82 a87" order="S"/>
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                     <bond atomRefs2="a83 a84" order="S"/>
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                     <bond atomRefs2="a83 a90" order="S"/>
                     <bond atomRefs2="a84 a87" order="S"/>
                     <bond atomRefs2="a84 a89" order="S"/>
                     <bond atomRefs2="a85 a91" order="S"/>
                     <bond atomRefs2="a85 a92" order="S"/>
                     <bond atomRefs2="a85 a86" order="S"/>
                     <bond atomRefs2="a85 a87" order="S"/>
                     <bond atomRefs2="a86 a91" order="S"/>
                     <bond atomRefs2="a87 a92" order="S"/>
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                     <bond atomRefs2="a87 a94" order="S"/>
                     <bond atomRefs2="a87 a88" order="S"/>
                     <bond atomRefs2="a87 a89" order="S"/>
                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
                     <bond atomRefs2="a88 a94" order="S"/>
                     <bond atomRefs2="a89 a90" order="S"/>
                     <bond atomRefs2="a89 a94" order="S"/>
                     <bond atomRefs2="a91 a93" order="S"/>
                     <bond atomRefs2="a91 a92" order="S"/>
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                     <bond atomRefs2="a92 a93" order="S"/>
                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.295">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.03298"
                           xFract="0.95244104"
                           y3="0.39277"
                           yFract="0.04950599"
                           z3="0.11707"
                           zFract="0.00403672"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.43605"
                           xFract="0.01180972"
                           y3="2.86642"
                           yFract="0.36129276"
                           z3="11.00799"
                           zFract="0.37956883"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.87556"
                           xFract="0.01224713"
                           y3="0.95088"
                           yFract="0.11985196"
                           z3="11.11602"
                           zFract="0.38329384"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.08033"
                           xFract="0.36969562"
                           y3="2.55575"
                           yFract="0.32213492"
                           z3="11.72212"
                           zFract="0.4041929"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.38658"
                           xFract="0.35513595"
                           y3="0.62573"
                           yFract="0.07886901"
                           z3="11.77221"
                           zFract="0.40592006"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.45111"
                           xFract="0.70366177"
                           y3="2.14733"
                           yFract="0.27065635"
                           z3="12.59119"
                           zFract="0.43415948"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.85095"
                           xFract="0.69415532"
                           y3="0.28182"
                           yFract="0.0355215"
                           z3="12.50589"
                           zFract="0.43121824"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="6.68344"
                           xFract="0.02555439"
                           y3="7.93208"
                           yFract="0.99978478"
                           z3="13.31146"
                           zFract="0.45899527"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26548"
                           xFract="0.37496489"
                           y3="1.50551"
                           yFract="0.1897593"
                           z3="14.09108"
                           zFract="0.48587751"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.97414"
                           xFract="0.3835371"
                           y3="3.51317"
                           yFract="0.4428112"
                           z3="13.91845"
                           zFract="0.47992502"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.86643"
                           xFract="0.71711978"
                           y3="1.29778"
                           yFract="0.16357635"
                           z3="14.7383"
                           zFract="0.50819444"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.38346"
                           xFract="0.69894986"
                           y3="3.33595"
                           yFract="0.42047383"
                           z3="14.84909"
                           zFract="0.51201461"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.99471"
                           xFract="0.04119455"
                           y3="0.80973"
                           yFract="0.10206096"
                           z3="15.80706"
                           zFract="0.54504658"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.70816"
                           xFract="0.04411362"
                           y3="2.87932"
                           yFract="0.36291872"
                           z3="15.63119"
                           zFract="0.53898237"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.46842"
                           xFract="0.37258468"
                           y3="0.55292"
                           yFract="0.06969181"
                           z3="16.36905"
                           zFract="0.56442467"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.21625"
                           xFract="0.37375898"
                           y3="2.68192"
                           yFract="0.33803779"
                           z3="16.25126"
                           zFract="0.56036313"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="1.81746"
                           xFract="0.03214453"
                           y3="1.90714"
                           yFract="0.24038204"
                           z3="13.20698"
                           zFract="0.45539267"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="9.73785"
                           xFract="0.97302044"
                           y3="2.27671"
                           yFract="0.28696382"
                           z3="28.93681"
                           zFract="0.99777626"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.59476"
                           xFract="0.29671514"
                           y3="3.90956"
                           yFract="0.49277347"
                           z3="0.67688"
                           zFract="0.02333964"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02173"
                           xFract="0.30890398"
                           y3="1.86212"
                           yFract="0.23470757"
                           z3="0.38997"
                           zFract="0.01344664"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.01222"
                           xFract="0.63445161"
                           y3="3.52092"
                           yFract="0.44378804"
                           z3="1.38508"
                           zFract="0.04775924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33287"
                           xFract="0.62676143"
                           y3="1.54041"
                           yFract="0.19415821"
                           z3="1.43041"
                           zFract="0.04932227"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.6033"
                           xFract="0.99631882"
                           y3="3.10561"
                           yFract="0.39144103"
                           z3="2.12915"
                           zFract="0.07341567"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.98172"
                           xFract="0.99058821"
                           y3="1.17642"
                           yFract="0.14827975"
                           z3="2.24414"
                           zFract="0.07738067"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.82721"
                           xFract="0.31490439"
                           y3="2.78912"
                           yFract="0.35154962"
                           z3="2.87397"
                           zFract="0.09909797"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.27325"
                           xFract="0.33745256"
                           y3="0.6623"
                           yFract="0.08347841"
                           z3="2.76082"
                           zFract="0.09519642"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="7.43972"
                           xFract="0.66304159"
                           y3="2.53622"
                           yFract="0.31967329"
                           z3="3.72076"
                           zFract="0.12829631"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.77734"
                           xFract="0.66466287"
                           y3="0.48415"
                           yFract="0.06102382"
                           z3="3.72741"
                           zFract="0.12852561"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.83715"
                           xFract="0.03041473"
                           y3="1.94841"
                           yFract="0.24558384"
                           z3="4.35978"
                           zFract="0.1503305"/>
                     <atom elementType="Cu"
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                           xFract="0.00814788"
                           y3="7.93264"
                           yFract="0.99985536"
                           z3="4.50695"
                           zFract="0.1554051"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.15841"
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                     <bond atomRefs2="a85 a86" order="S"/>
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                     <bond atomRefs2="a86 a91" order="S"/>
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                     <bond atomRefs2="a88 a90" order="S"/>
                     <bond atomRefs2="a88 a89" order="S"/>
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                     <bond atomRefs2="a89 a90" order="S"/>
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                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
                  </bondArray>
                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.296">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.03327"
                           xFract="0.9515038"
                           y3="0.40242"
                           yFract="0.05072231"
                           z3="0.10002"
                           zFract="0.00344881"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.43352"
                           xFract="0.01220412"
                           y3="2.85941"
                           yFract="0.3604092"
                           z3="11.00906"
                           zFract="0.37960573"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.87626"
                           xFract="0.01278229"
                           y3="0.94643"
                           yFract="0.11929107"
                           z3="11.11032"
                           zFract="0.38309729"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.07741"
                           xFract="0.3693219"
                           y3="2.55588"
                           yFract="0.3221513"
                           z3="11.73012"
                           zFract="0.40446875"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.3856"
                           xFract="0.35528113"
                           y3="0.62309"
                           yFract="0.07853626"
                           z3="11.76766"
                           zFract="0.40576317"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.45098"
                           xFract="0.70294895"
                           y3="2.15424"
                           yFract="0.27152731"
                           z3="12.59415"
                           zFract="0.43426155"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
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                           x3="5.84597"
                           xFract="0.69322671"
                           y3="0.28493"
                           yFract="0.03591349"
                           z3="12.50271"
                           zFract="0.43110859"/>
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                           x3="6.6896"
                           xFract="0.02614371"
                           y3="7.93378"
                           yFract="0.99999905"
                           z3="13.32401"
                           zFract="0.45942801"/>
                     <atom elementType="Cu"
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                           xFract="0.37375101"
                           y3="1.50268"
                           yFract="0.1894026"
                           z3="14.08636"
                           zFract="0.48571476"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.97419"
                           xFract="0.3828576"
                           y3="3.51997"
                           yFract="0.4436683"
                           z3="13.92233"
                           zFract="0.4800588"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.87949"
                           xFract="0.71915615"
                           y3="1.29358"
                           yFract="0.16304697"
                           z3="14.73431"
                           zFract="0.50805686"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.38885"
                           xFract="0.7006773"
                           y3="3.32542"
                           yFract="0.41914659"
                           z3="14.85245"
                           zFract="0.51213047"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.98913"
                           xFract="0.04053266"
                           y3="0.80946"
                           yFract="0.10202693"
                           z3="15.81705"
                           zFract="0.54539105"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.70815"
                           xFract="0.04495838"
                           y3="2.87093"
                           yFract="0.36186122"
                           z3="15.64174"
                           zFract="0.53934614"/>
                     <atom elementType="Cu"
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                           x3="3.47006"
                           xFract="0.37229111"
                           y3="0.55784"
                           yFract="0.07031194"
                           z3="16.37752"
                           zFract="0.56471673"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="5.21409"
                           xFract="0.37365457"
                           y3="2.68031"
                           yFract="0.33783486"
                           z3="16.26077"
                           zFract="0.56069105"/>
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                           x3="1.81671"
                           xFract="0.03214467"
                           y3="1.90622"
                           yFract="0.24026608"
                           z3="13.20345"
                           zFract="0.45527095"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a26"
                           x3="9.73186"
                           xFract="0.97108682"
                           y3="2.28855"
                           yFract="0.28845617"
                           z3="28.92865"
                           zFract="0.9974949"/>
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                           id="a27"
                           x3="5.59441"
                           xFract="0.29678889"
                           y3="3.9084"
                           yFract="0.49262726"
                           z3="0.68329"
                           zFract="0.02356067"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02782"
                           xFract="0.30956028"
                           y3="1.86307"
                           yFract="0.23482731"
                           z3="0.38659"
                           zFract="0.01333009"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.01078"
                           xFract="0.63464888"
                           y3="3.5172"
                           yFract="0.44331916"
                           z3="1.38491"
                           zFract="0.04775337"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32962"
                           xFract="0.62614529"
                           y3="1.54254"
                           yFract="0.19442668"
                           z3="1.43759"
                           zFract="0.04956984"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.60861"
                           xFract="0.99763405"
                           y3="3.09907"
                           yFract="0.39061671"
                           z3="2.12284"
                           zFract="0.07319809"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.97456"
                           xFract="0.9899732"
                           y3="1.17375"
                           yFract="0.14794321"
                           z3="2.24717"
                           zFract="0.07748514"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="4.8246"
                           xFract="0.31348902"
                           y3="2.79996"
                           yFract="0.35291593"
                           z3="2.87249"
                           zFract="0.09904694"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="3.27249"
                           xFract="0.3372619"
                           y3="0.66326"
                           yFract="0.08359942"
                           z3="2.77076"
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                     <bond atomRefs2="a89 a90" order="S"/>
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                     <bond atomRefs2="a93 a94" order="S"/>
                     <bond atomRefs2="a95 a96" order="S"/>
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                  <formula concise="Cu96">
                     <atomArray count="96" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6100.416000000004</scalar>
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               </molecule>
               <molecule id="calculation.position.297">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.03351"
                           xFract="0.95053619"
                           y3="0.41231"
                           yFract="0.05196887"
                           z3="0.08242"
                           zFract="0.00284194"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
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                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
                           zFract="0.33134479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
                           zFract="0.35683295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.4317"
                           xFract="0.01262772"
                           y3="2.85298"
                           yFract="0.35959874"
                           z3="11.01041"
                           zFract="0.37965228"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.87686"
                           xFract="0.01333837"
                           y3="0.94165"
                           yFract="0.11868858"
                           z3="11.10393"
                           zFract="0.38287696"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.07352"
                           xFract="0.36875579"
                           y3="2.55673"
                           yFract="0.32225844"
                           z3="11.73914"
                           zFract="0.40477977"/>
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                           x3="3.38447"
                           xFract="0.35540879"
                           y3="0.62044"
                           yFract="0.07820225"
                           z3="11.76382"
                           zFract="0.40563076"/>
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                           xFract="0.70214088"
                           y3="2.16256"
                           yFract="0.27257599"
                           z3="12.59639"
                           zFract="0.43433879"/>
                     <atom elementType="Cu"
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                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="8.87024"
                           zFract="0.30585662"/>
                     <atom elementType="Cu"
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                           xFract="0.69228373"
                           y3="0.28806"
                           yFract="0.03630801"
                           z3="12.50016"
                           zFract="0.43102066"/>
                     <atom elementType="Cu"
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                           xFract="0.02685419"
                           y3="0.00092"
                           yFract="0.00011596"
                           z3="13.33692"
                           zFract="0.45987316"/>
                     <atom elementType="Cu"
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                           xFract="0.37252096"
                           y3="1.4999"
                           yFract="0.1890522"
                           z3="14.08158"
                           zFract="0.48554994"/>
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                           id="a15"
                           x3="5.97391"
                           xFract="0.38209399"
                           y3="3.5272"
                           yFract="0.44457959"
                           z3="13.92696"
                           zFract="0.48021845"/>
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                           x3="6.89189"
                           xFract="0.72113319"
                           y3="1.28916"
                           yFract="0.16248986"
                           z3="14.73126"
                           zFract="0.50795169"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.39419"
                           xFract="0.70253771"
                           y3="3.31351"
                           yFract="0.41764542"
                           z3="14.85526"
                           zFract="0.51222736"/>
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                           id="a18"
                           x3="0.98375"
                           xFract="0.03981077"
                           y3="0.81003"
                           yFract="0.10209878"
                           z3="15.82692"
                           zFract="0.54573137"/>
                     <atom elementType="Cu"
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                           x3="2.70831"
                           xFract="0.04585742"
                           y3="2.86221"
                           yFract="0.36076212"
                           z3="15.65212"
                           zFract="0.53970406"/>
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                           x3="3.47152"
                           xFract="0.37194304"
                           y3="0.56308"
                           yFract="0.07097241"
                           z3="16.38569"
                           zFract="0.56499844"/>
                     <atom elementType="Cu"
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                           x3="5.21076"
                           xFract="0.37340164"
                           y3="2.67874"
                           yFract="0.33763697"
                           z3="16.26978"
                           zFract="0.56100172"/>
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                           xFract="0.03214124"
                           y3="1.90536"
                           yFract="0.24015768"
                           z3="13.20107"
                           zFract="0.45518889"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.87024"
                           zFract="0.30585662"/>
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                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="8.13106"
                           zFract="0.2803688"/>
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                           id="a26"
                           x3="9.72547"
                           xFract="0.96908968"
                           y3="2.30053"
                           yFract="0.28996617"
                           z3="28.92083"
                           zFract="0.99722525"/>
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                           x3="5.59425"
                           xFract="0.29689416"
                           y3="3.90716"
                           yFract="0.49247096"
                           z3="0.68957"
                           zFract="0.02377721"/>
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                           id="a28"
                           x3="4.03412"
                           xFract="0.31022033"
                           y3="1.86424"
                           yFract="0.23497478"
                           z3="0.38386"
                           zFract="0.01323596"/>
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                           id="a29"
                           x3="8.00973"
                           xFract="0.63493969"
                           y3="3.51303"
                           yFract="0.44279356"
                           z3="1.38435"
                           zFract="0.04773407"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32661"
                           xFract="0.62554971"
                           y3="1.54476"
                           yFract="0.1947065"
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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               <molecule id="calculation.position.298">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
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                           x3="8.0337"
                           xFract="0.94954324"
                           y3="0.42239"
                           yFract="0.05323939"
                           z3="0.06442"
                           zFract="0.00222128"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           y3="1.65287"
                           yFract="0.20833303"
                           z3="9.60943"
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                     <atom elementType="Cu"
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                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="10.34862"
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                     <atom elementType="Cu"
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                           y3="1.3223"
                           yFract="0.16666693"
                           z3="10.34862"
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                     <atom elementType="Cu"
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                           xFract="0.01307616"
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                           yFract="0.35887147"
                           z3="11.01202"
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                           xFract="0.01390551"
                           y3="0.93654"
                           yFract="0.1180445"
                           z3="11.09694"
                           zFract="0.38263593"/>
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                           y3="2.55832"
                           yFract="0.32245885"
                           z3="11.74913"
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                           yFract="0.07787075"
                           z3="11.76074"
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                           y3="2.17222"
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                           z3="8.87024"
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                           yFract="0.03670126"
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                           z3="13.93242"
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                           yFract="0.16191258"
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                           yFract="0.41598039"
                           z3="14.85755"
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                           z3="15.83669"
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                           xFract="0.04680097"
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                           yFract="0.35962899"
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                           yFract="0.07166817"
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                           yFract="0.33744413"
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                           yFract="0.24005306"
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                     <atomArray count="96" elementType="Cu"/>
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                     <scalar units="unit:dalton">6100.416000000004</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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">50.77</scalar>
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                           y3="0.43256"
                           yFract="0.05452125"
                           z3="0.04617"
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                           y3="0.93113"
                           yFract="0.11736261"
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                           y3="2.56063"
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                     <atomArray count="96" elementType="Cu"/>
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                           zFract="0.54673271"/>
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                           yFract="0.35730097"
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                           z3="16.29341"
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                           yFract="0.23985139"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           yFract="0.0416661"
                           z3="8.13106"
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                           yFract="0.29452641"
                           z3="28.89958"
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                           z3="0.70697"
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                           yFract="0.44093316"
                           z3="1.38057"
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                           xFract="0.95132951"
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                           z3="28.97705"
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            <molecule id="final">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">29.001301239</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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                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a68 a95" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a69 a95" order="S"/>
                  <bond atomRefs2="a69 a96" order="S"/>
                  <bond atomRefs2="a71 a91" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a72 a94" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a73 a89" order="S"/>
                  <bond atomRefs2="a73 a93" order="S"/>
                  <bond atomRefs2="a73 a94" order="S"/>
                  <bond atomRefs2="a75 a81" order="S"/>
                  <bond atomRefs2="a75 a78" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a76 a81" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a77 a78" order="S"/>
                  <bond atomRefs2="a78 a81" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a80 a83" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a81 a88" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a82 a87" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a83 a89" order="S"/>
                  <bond atomRefs2="a83 a90" order="S"/>
                  <bond atomRefs2="a83 a88" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a84 a87" order="S"/>
                  <bond atomRefs2="a84 a89" order="S"/>
                  <bond atomRefs2="a85 a91" order="S"/>
                  <bond atomRefs2="a85 a92" order="S"/>
                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a86 a91" order="S"/>
                  <bond atomRefs2="a87 a92" order="S"/>
                  <bond atomRefs2="a87 a93" order="S"/>
                  <bond atomRefs2="a87 a94" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a88 a90" order="S"/>
                  <bond atomRefs2="a88 a94" order="S"/>
                  <bond atomRefs2="a88 a89" order="S"/>
                  <bond atomRefs2="a89 a90" order="S"/>
                  <bond atomRefs2="a89 a94" order="S"/>
                  <bond atomRefs2="a91 a93" order="S"/>
                  <bond atomRefs2="a91 a92" order="S"/>
                  <bond atomRefs2="a92 a94" order="S"/>
                  <bond atomRefs2="a92 a93" order="S"/>
                  <bond atomRefs2="a93 a94" order="S"/>
                  <bond atomRefs2="a95 a96" order="S"/>
               </bondArray>
               <formula concise="Cu96">
                  <atomArray count="96" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">6100.416000000004</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/96Cu">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
